(3-phenylphenyl)methanamine

• ChemBase ID: 7996
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1cccc(c1)c1cc(ccc1)CN
• Canonical SMILES: NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H13N/c14-10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10,14H2
• InChIKey: WKHABRRJMGVELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylphenyl)methanamine
• IUPAC Traditional name: (3-phenylphenyl)methanamine
• Synonyms: 3-Phenylbenzylamine; (Biphenyl-3-yl)methylamine; 3-Phenylbenzylamine; 3-(Aminomethyl)biphenyl

Database IDs

• CAS Number: 177976-49-7
• MDL Number: MFCD00270124
• PubChem SID: 160971303
• PubChem CID: 2760368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2376818
• LogD (pH = 7.4): 0.7320298
• Log P: 2.7462397
• Molar Refractivity: 59.6676 cm^3
• Polarizability: 24.867105 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Boiling Point: 128°C/1mm

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%