3-(2H5)phenyl(2H4)aniline

• ChemBase ID: 159850
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: c1(ccccc1)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2
• InChIKey: MUNOBADFTHUUFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₅)phenyl(^2H₄)aniline
• IUPAC Traditional name: 3-(^2H₅)phenyl(^2H₄)aniline
• Synonyms: m-Phenylaniline-d9; 3-Aminobiphenyl-d9; 3-Amino-1,1'-biphenyl-d9; [1,1'-Biphenyl]-3-amine; 3-Biphenylamine-d9; 3-Aminobiphenyl-d9

Database IDs

• CAS Number: 1020718-93-7
• PubChem SID: 162253985
• PubChem CID: 45038106

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: 22.642168 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A601775

Product of smoking tobacco

REFERENCES

• Benigni, R., et al.: Env. Mol. Mutagen., 48, 754 (2007)
• Shin, H., et al.: Food Chem. Toxicol., 47, 192 (2007)