2-benzylaniline

• ChemBase ID: 151716
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1ccc(cc1)Cc1ccccc1N
• Canonical SMILES: Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2
• InChIKey: DWOBGCPUQNFAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylaniline
• IUPAC Traditional name: 2-benzylaniline
• Synonyms: 2-Aminodiphenylmethane; 2-Benzylaniline; 2-benzylaniline; 2-苄基苯胺; 邻苄基苯胺

Database IDs

• CAS Number: 28059-64-5
• EC Number: 248-806-3
• MDL Number: MFCD00007750
• Beilstein Number: 2803264
• PubChem SID: 24854099; 162245866
• PubChem CID: 119805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.22274
• LogD (pH = 7.4): 3.2359428
• Log P: 3.2361138
• Molar Refractivity: 60.4956 cm^3
• Polarizability: 22.90581 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-54 °C; 49-54 °C(lit.); 55 - 57°C
• Boiling Point: 172-173 °C/12 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.932

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%; ≥99.0% (NT); 95%
• Grade: purum
• Linear Formula: C6H5CH2C6H4NH2

DETAILS

Sigma Aldrich - 235350

Packaging
10, 50 g in poly bottle