4-[(3-3H)phenyl](3-3H)aniline

• ChemBase ID: 159852
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: c1(ccccc1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
• InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-^3H)phenyl](3-^3H)aniline
• IUPAC Traditional name: 4-[(3-^3H)phenyl](3-^3H)aniline
• Synonyms: 4-Aminobiphenyl-3H (non-specifically labelled)

Database IDs

• PubChem SID: 162253987
• PubChem CID: 71313159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7663274
• LogD (pH = 7.4): 2.7912183
• Log P: 2.7915452
• Molar Refractivity: 55.8946 cm^3
• Polarizability: 22.607227 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

DETAILS

Toronto Research Chemicals - A601782

Tritium incorporation into the ortho position is less than 4%.