3-phenylaniline hydrochloride

• ChemBase ID: 297733
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1ccc(cc1)c1cccc(c1)N.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccccc1.Cl
• InChI: InChI=1S/C12H11N.ClH/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10;/h1-9H,13H2;1H
• InChIKey: FFNBBUJVAUTTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylaniline hydrochloride
• IUPAC Traditional name: 3-phenylaniline hydrochloride
• Synonyms: 3-Biphenylamine hydrochloride; 3-Phenylaniline hydrochloride; 3-Aminobiphenyl hydrochloride; biphenyl-3-amine hydrochloride; 3-氨基二苯基 盐酸盐

Database IDs

• CAS Number: 2113-55-5
• MDL Number: MFCD00068358
• PubChem SID: 180683264
• PubChem CID: 12219023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7628722
• LogD (pH = 7.4): 2.791172
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.601156 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-40
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H351-H302
• GHS Precautionary statements: P280H

Product Information

• Purity: 97%