benzyl(2-phenylethyl)amine

• ChemBase ID: 151199
• Molecular Formular: C15H17N
• Molecular Mass: 211.30218
• Monoisotopic Mass: 211.13609955
• SMILES: c1ccc(cc1)CCNCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNCCc1ccccc1
• InChI: InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
• InChIKey: UPABQMWFWCMOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2-phenylethyl)amine
• IUPAC Traditional name: benethamine
• Synonyms: N-Benzyl-2-phenylethylamine; N-Benzyl-2-phenethylamine; N-(2-Phenylethyl)benzylamine; N-Benzyl-2-phenylethylamine; N-苄基-2-苯乙酰胺; N-苄基-2-苯乙胺; N-苄基-2-苯乙酰胺

Database IDs

• CAS Number: 3647-71-0
• EC Number: 222-882-8
• MDL Number: MFCD00009624
• PubChem SID: 24855832; 162245356
• PubChem CID: 65055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.3331484
• LogD (pH = 7.4): 1.1319261
• Log P: 3.544729
• Molar Refractivity: 68.6736 cm^3
• Polarizability: 27.009441 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-165°C/6mm; 327-328 °C/750 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.007; 1.007 g/mL at 25 °C(lit.)
• Refractive Index: 1.5660; n20/D 1.566(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CH2CH2NHCH2C6H5

DETAILS

Sigma Aldrich - 261742

Packaging
5, 25 g in glass bottle