(4-phenylphenyl)methanamine

• ChemBase ID: 7995
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1c(ccc(c1)CN)c1ccccc1
• Canonical SMILES: NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H13N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10,14H2
• InChIKey: RMSPOVPGDBDYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-phenylphenyl)methanamine
• IUPAC Traditional name: (4-phenylphenyl)methanamine
• Synonyms: 4-Phenylbenzylamine; 4-Phenylbenzylamine; (4-phenylphenyl)methanamine; 4-苯基苄胺

Database IDs

• CAS Number: 712-76-5
• MDL Number: MFCD01310838
• PubChem SID: 24879260; 160971302
• PubChem CID: 344989

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24046376
• LogD (pH = 7.4): 0.7081623
• Log P: 2.7462397
• Molar Refractivity: 59.6676 cm^3
• Polarizability: 24.866837 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C(lit.); 54 - 56°C; 55-57°C
• Flash Point: 107 °C; 224.6 °F
• Hydrophobicity(logP): 2.982

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C6H5C6H4CH2NH2

DETAILS

Sigma Aldrich - 552313

Other Notes
Handle and store under nitrogen to limit formation of impurities.
Packaging
1, 5 g in glass bottle