3-Aminophenol

C6H7NO, 109.128 g/mol. Its structure, the values that were measured, the values that were calculated, and where each one came from.

Organic — phenol6 measured properties

Drawn from the SMILES. It shows how the atoms are connected — not a photograph of a molecule, and not its shape in space.

Identifiers

Molecular formula: C₆H₇NO
Molecular weight: 109.128 g/mol
Exact mass: 109.052764 g/mol
SMILES: Nc1cccc(O)c1
InChI: InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
InChIKey: CWLKGDAVCFYWJK-UHFFFAOYSA-N

Open in ReactionLens Use in reaction prediction

Both are open without an account.

Measured properties

Values somebody obtained from a sample and published. Where two sources report the same property they are both shown, in the units each used — a disagreement between them is information, and averaging it away would be inventing a number neither one gave.

Boiling Point: 327 °F at 11 mmHg (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 164 °C at 11 mm Hgmeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-22; 284 °C @760 [mm Hg]measured · reference compound database
Melting Point: 253 to 259 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; 123 °Cmeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 78; 122 °Cmeasured · reference compound database
Solubility: 1 to 10 mg/mL at 75 °F (NTP, 1992)measured · National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.; Freely soluble in amyl alcohol and hot water; soluble in 40 parts cold water; very slightly soluble in petroleum ethermeasured · O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 78; Soluble in toluene; very soluble in ethanol, ethyl ether; slightly soluble in benzene, dimethyl sulfoxidemeasured · Lide, D.R. CRC Handbook of Chemistry and Physics 88TH Edition 2007-2008. CRC Press, Taylor & Francis, Boca Raton, FL 2007, p. 3-22; Soluble in alkalies; slightly soluble in ligroinmeasured · Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V4: 3991; Slightly soluble in benzene, toluene, chloroform; soluble in cold water; very soluble in acetonitrile, diethyl ether, ethyl acetate, acetone, ethanol, dimethyl sulfoxide, hot watermeasured · Mitchel CS et al; Kirk-Othmer Encyclopedia of Chemical Technology. (2001). NY, NY: John Wiley & Sons; Aminophenols. Online Posting Date: Jun 20, 2003.; In water, 26.3 g/L (2.63x10+4 mg/L) at 20 °Cmeasured · Yalkowsky, S.H., He, Yan., Handbook of Aqueous Solubility Data: An Extensive Compilation of Aqueous Solubility Data for Organic Compounds Extracted from the AQUASOL dATAbASE. CRC Press LLC, Boca Raton, FL. 2003., p. 264
Density: 1.195 g/cu cmmeasured · Mitchel CS et al; Kirk-Othmer Encyclopedia of Chemical Technology. (2001). New York, NY: John Wiley & Sons; Aminophenols. Online Posting Date: Jun 20, 2003.
Vapor Pressure: 0.00955 [mmHg]measured · reference compound database
LogP: log Kow = 0.21 at pH 5.6measured · Hansch, C., Leo, A., D. Hoekman. Exploring QSAR - Hydrophobic, Electronic, and Steric Constants. Washington, DC: American Chemical Society., 1995., p. 20; 0.28measured · reference compound database

Calculated properties

Derived from the structure rather than from a sample. These are reproducible and they are not measurements: a calculated partition coefficient and a measured one can differ by a long way, and where both exist they are listed apart on purpose.

logP: 0.9744calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 46.25 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 2calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 0calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 32.5192 cm³/molcalculated · chemistry engine; Relates to the molecule's polarisability.
Fraction sp³ carbons: 0calculated · chemistry engine; Share of carbon atoms with tetrahedral bonding.
QED drug-likeness: 0.4875calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon6 atoms · 66.0% by mass
O Oxygen1 atom · 14.7% by mass
N Nitrogen1 atom · 12.8% by mass
H Hydrogen7 atoms · 6.5% by mass

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded: 8
Total atoms, hydrogen included: 15
Rings: 1
Aromatic rings: 1
Stereocentres: 0
Formal charge: 0

Functional groups

Phenol
An –OH group attached to an aromatic ring.
Primary aromatic amine
An –NH2 group attached directly to an aromatic ring, as in aniline. Much less basic than an alkyl amine, because the lone pair is delocalised into the ring.
Aromatic ring
A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves 3-Aminophenol yet.

Other names for it

No systematic name is recorded.

The sources also call it M-AMINOPHENOL, 3-Hydroxyaniline, m-Hydroxyaniline, Phenol, 3-amino-, 1-Amino-3-hydroxybenzene, Fouramine EG, Futramine EG, Fourrine EG, m-Hydroxyaminobenzene, Pelagol EG, Tertral EG, Furro EG.

Structurally related

Nothing structurally close to 3-Aminophenol has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 3-Aminophenol. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

(+)-5-bromo-2-chloro-N4-[1-(4-fluorophenyl)ethyl]-4-pyrimidineamine

used as a reactant

C₁₂H₁₀BrClFN₃, 330.588 g/mol.

(+/-)-5-bromo-N4-[1-(4-fluorophenyl)ethyl]-N2-(3-hydroxyphenyl)-2,4-pyrimidinediamine

formed as a product

C₁₈H₁₆BrFN₄O, 403.255 g/mol.

1,4-Dioxane

used as a reactant

C₄H₈O₂, 88.106 g/mol.

Where these values came from

chemistry engine
structure perception

No matching record was found in the currently indexed sources (reference compound database)..

What this page does not claim

The identifiers are what the source record holds, copied rather than recomputed. Measured values are reported as their source gave them, units and all; calculated values are marked as calculated and are not measurements. Where a field is absent the page says so, because a blank cell reads as a zero and a guessed value reads as a fact.

Nothing here is a hazard assessment, a purity statement or advice about handling a sample. A flash point quoted from a safety database is a number somebody published, not a judgement by us about whether this molecule is safe for what you intend.