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2,5-Dichlorophenol

A phenol, C6H4Cl2O, 163.003 g/mol. Boiling point 211 °C, melting point 59 °C, as published.

verified record, Organic — phenol, 6 measured properties

Identifiers

Molecular formula
C₆H₄Cl₂O
Molecular weight
163.003 g/mol
Exact mass
161.96392 g/mol
IUPAC name
2,5-dichlorophenol
SMILES
Oc1cc(Cl)ccc1Cl
InChI
InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
InChIKey
RANCECPPZPIPNO-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Measured properties

Published measurements, each with its source. Two readings of one property are both shown, in the units each used.

Boiling Point
412 °F at 760 mmHg (NTP, 1992)measured · CAMEO Chemicals
211 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Melting Point
133 to 136 °F (NTP, 1992)measured · CAMEO Chemicals
59 °Cmeasured · Hazardous Substances Data Bank (HSDB)
Density
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.00measured · ILO-WHO International Chemical Safety Cards (ICSCs)
Solubility
less than 1 mg/mL at 68 °F (NTP, 1992)measured · CAMEO Chemicals
Very soluble in ethanol, ethyl ether; soluble in benzene, petroleum ethermeasured · Hazardous Substances Data Bank (HSDB)
Vapor Pressure
0.06 [mmHg]measured · Haz-Map, Information on Hazardous Chemicals and Occupational Diseases
0.0562 mm Hg at 25 °Cmeasured · Hazardous Substances Data Bank (HSDB)
LogP
log Kow = 3.06measured · Hazardous Substances Data Bank (HSDB)
3.06measured · Human Metabolome Database (HMDB)

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
163 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
161.9639201 Dacalculated · reference compound database
Mass of the most common isotopic form.
XLogP3
3.1calculated · reference compound database
Estimated oil/water partition, computed by reference compound database.
Polar surface area
20.2 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
97calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
1calculated · reference compound database
H-bond acceptors
1calculated · reference compound database
logP
2.699calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
20.23 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
1calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
1calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
0calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
38.1268 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
0.6227calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

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

Structure

Heavy atoms, hydrogen excluded
9
Total atoms, hydrogen included
13
Rings
1
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Phenol

    An –OH group attached to an aromatic ring.

  • Halide (C–X)

    A halogen atom attached to carbon.

  • 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 2,5-Dichlorophenol yet.

Other names for it

The systematic name on this record is 2,5-dichlorophenol.

The sources also call it Phenol, 2,5-dichloro-, 2,5-DCP, DTXSID7025003, 3B11G9AKBA, NSC-6296, DTXCID705003, CHEBI:27929, RefChem:82813, 2,5-dichloro-phenol, MFCD00002174, 3,6-dichlorophenol.

Structurally related

Nothing structurally close to 2,5-Dichlorophenol has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as 2,5-Dichlorophenol. 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.

1,2,4-Trichlorobenzene

used as a reactant

C₆H₃Cl₃, 181.449 g/mol.

1,2,3-Trichlorobenzene

used as a reactant

C₆H₃Cl₃, 181.449 g/mol.

(2,5-dichloro-pyridin-3-yl)-(3,4-dihydro-2H-quinolin-1-yl)-methanone

used as a reactant

C₁₅H₁₂Cl₂N₂O, 307.18 g/mol.

1,4-Dichloro-2-(2-propynyloxy)benzene

formed as a product

C₉H₆Cl₂O, 201.052 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

More molecules under 0–9

The rest of this shelf, a hundred names at a time.

Molar mass calculator

Work with C6H4Cl2O in a calculation, with every element's contribution shown.

Molarity calculator

Grams of 2,5-Dichlorophenol for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.