2-Nitrobiphenyl

An aromatic compound, C12H9NO2, 199.209 g/mol. Boiling point 608 °F at 760 mmHg, melting point 97 to 100 °F, as published.

verified recordOrganic — aromatic compound6 measured properties

Identifiers

Molecular formula: C₁₂H₉NO₂
Molecular weight: 199.209 g/mol
Exact mass: 199.063329 g/mol
SMILES: O=[N+]([O-])c1ccccc1-c1ccccc1
InChI: InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
InChIKey: YOJKKXRJMXIKSR-UHFFFAOYSA-N

Open in ReactionLens Use 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: 608 °F at 760 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.
Melting Point: 97 to 100 °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.
Flash Point: 290 °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.
Solubility: less than 1 mg/mL at 72 °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.
Density: 1.203 at 77 °F (NTP, 1992) - Denser than water; will sinkmeasured · 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.
Vapor Pressure: 2 mmHg at 284 °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.

Calculated properties

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

logP: 3.2618calculated · chemistry engine; Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area: 43.14 Å²calculated · chemistry engine; Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors: 0calculated · chemistry engine; Atoms that can donate a hydrogen bond.
H-bond acceptors: 2calculated · chemistry engine; Atoms that can accept a hydrogen bond.
Rotatable bonds: 2calculated · chemistry engine; Single bonds the molecule can freely twist around.
Molar refractivity: 58.5324 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: 0.5499calculated · chemistry engine; Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

C Carbon12 atoms · 72.4% by mass
O Oxygen2 atoms · 16.1% by mass
N Nitrogen1 atom · 7.0% by mass
H Hydrogen9 atoms · 4.6% 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: 15
Total atoms, hydrogen included: 24
Rings: 2
Aromatic rings: 2
Stereocentres: 0
Formal charge: 0

Functional groups

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-Nitrobiphenyl yet.

Other names for it

No systematic name is recorded.

The sources also call it 2-Nitrodiphenyl, 2-Nitro-1,1'-biphenyl, O-NITROBIPHENYL, 2'-Nitrobiphenyl, CCRIS 962, O-NITROBIPHENYL [MI], oNitrobiphenyl, oNitrodiphenyl, 2Nitrodiphenyl, Biphenyl, 2nitro, 2Phenylnitrobenzene, 2Nitro1,1'biphenyl.

Structurally related

Molecules sharing this formula, or whose fingerprint is at least 40% similar to this one. Similarity is Tanimoto on Morgan fingerprints over this library only — it is a measure of structural overlap, not of how alike they behave.

1,1'-Biphenyl, 3-nitro-

C12H9NO2

1,1'-Biphenyl, 4'-(bromomethyl)-2-nitro-

C13H10BrNO2

Where these values came from

chemistry engine
structure perception

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.