2-(2-aminophenyl)aniline

• ChemBase ID: 143252
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1ccc(c(c1)c1ccccc1N)N
• Canonical SMILES: Nc1ccccc1c1ccccc1N
• InChI: InChI=1S/C12H12N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H,13-14H2
• InChIKey: HOLGXWDGCVTMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminophenyl)aniline
• IUPAC Traditional name: 2-(2-aminophenyl)aniline
• Synonyms: 2,2′-Diaminobiphenyl; 2,2′-Biphenyldiamine

Database IDs

• CAS Number: 1454-80-4
• MDL Number: MFCD00034060
• Beilstein Number: 1949579
• PubChem SID: 162237473
• PubChem CID: 15075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9309834
• LogD (pH = 7.4): 1.9622077
• Log P: 1.9626193
• Molar Refractivity: 60.595 cm^3
• Polarizability: 23.67874 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338

Product Information

• Purity: ≥96.5% (GC)
• Empirical Formula (Hill Notation): C12H12N2