O-Phenylenediamine
Properties
- Molecular formula
- C6H8N2
- Molar mass
- 108.14 g/mol
- Exact mass
- 108.0687 Da
- Melting point
- 103–104 °C
- Boiling point
- 256–258 °C
- pKa
- 4.47 (25 °C)
- Flash point
- 156 °C (closed cup)
- Water solubility
- 4 g/L (35 °C)
- logP
- 0.85Crippen estimate
- Polar surface area
- 52.0 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H301 Toxic if swallowedAcute toxicity, oral
- H312 Harmful in contact with skinAcute toxicity, dermal
- H317 May cause an allergic skin reactionSensitization, Skin
- H319 Causes serious eye irritationSerious eye damage/eye irritation
- H332 Harmful if inhaledAcute toxicity, inhalation
- H341 Suspected of causing genetic defectsGerm cell mutagenicity
- H351 Suspected of causing cancerCarcinogenicity
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
- H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 612-145-00-2), via PubChem.
Precautionary statements
P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P317, P318, P321, P330, P333+P317, P337+P317, P362+P364, P391, P405, P501
Identifiers
CAS number
95-54-5SMILES
Nc1ccccc1NInChIKey
GEYOCULIXLDCMW-UHFFFAOYSA-NInChI
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
15 names · show all
- 1,2-Benzenediamine
- C.I. 76010
- C.I. Oxidation base 16
- o-Diaminobenzene
- Orthamine
- 1,2-Diaminobenzene
- 1,2-Phenylenediamine
- o-Benzenediamine
- 2-Aminoaniline
- o-Aminoaniline
- IK 3 (amine)
- o-Aminophenylamine
- IK 3
- NSC 5354
- OPDA
Reactions
Work with O-Phenylenediamine
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
2-Bromoaniline615-36-159 % similar
1,5-Diaminonaphthalene2243-62-156 % similar
Bis(2-aminophenyl) disulfide1141-88-456 % similar
2-Aminothiophenol137-07-556 % similar
2-Fluoroaniline348-54-956 % similar
2,2'-Diaminodiphenyl sulfide5873-51-856 % similar
2-Iodoaniline615-43-056 % similar
2-Chloroaniline95-51-256 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.