2-(2H5)phenylaniline

• ChemBase ID: 159849
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: c1c(cccc1)c1c(cccc1)N
• Canonical SMILES: Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2
• InChIKey: TWBPWBPGNQWFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenylaniline
• IUPAC Traditional name: 2-(^2H₅)phenylaniline
• Synonyms: [1,1’-Biphenyl]-2-amine-d5; 2-Biphenylamine-d5; 2-Aminodiphenyl-d5; 2-Phenylaniline-d5; 2-Phenylbenzenamine-d5; o-Aminobiphenyl-d5; 2-Aminobiphenyl-2',3',4',5',6'-d5

Database IDs

• PubChem SID: 162253984
• PubChem CID: 21770951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7753317
• LogD (pH = 7.4): 2.7913373
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.623095 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 Brown Solid
• Melting Point: 37-39°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A601768

Has a mutagenic potency

REFERENCES

• Cash, G., et al.: Mutat. Res., 491, 31 (2001)
• Cash, G., et al.: Environ. Toxicol. Chem., 21, 2095 (2001)
• Glende, C., et al.: Mutat. Res., 515, 15 (2001)