N-benzylaniline

• ChemBase ID: 106737
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: C(Nc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)NCc1ccccc1
• InChI: InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2
• InChIKey: GTWJETSWSUWSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylaniline
• IUPAC Traditional name: N-benzylaniline
• Synonyms: BENZYLANILINE; N-Phenylbenzylamine; N-Benzylaniline; N-苯基苄胺; N-苄基苯胺

Database IDs

• CAS Number: 103-32-2
• EC Number: 203-100-4
• MDL Number: MFCD00003018
• PubChem SID: 162089038; 24847880; 24851144
• PubChem CID: 66028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1592824
• LogD (pH = 7.4): 3.1703541
• Log P: 3.1704972
• Molar Refractivity: 60.8644 cm^3
• Polarizability: 22.986311 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38 °C(lit.)
• Boiling Point: 306-307 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.061 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: ≥99%; 99%
• Linear Formula: C6H5CH2NHC6H5

DETAILS

MP Biomedicals - 05201251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128937

Packaging
100 g in glass bottle

Sigma Aldrich - 185493

Packaging
25, 100 g in glass bottle