4-benzylaniline

• ChemBase ID: 8751
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1c(ccc(c1)N)Cc1ccccc1
• Canonical SMILES: Nc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H13N/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10,14H2
• InChIKey: WDTRNCFZFQIWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylaniline
• IUPAC Traditional name: 4-benzylaniline
• Synonyms: 4-Benzylaniline; 4-Aminodiphenylmethane; 4-Benzylaniline; 4-Aminodiphenylmethane; 4-苄基苯胺; 4-苯甲基苯胺

Database IDs

• CAS Number: 1135-12-2
• EC Number: 000-000-0
• MDL Number: MFCD00047861
• Beilstein Number: 2208463
• PubChem SID: 24879856; 160972058
• PubChem CID: 136914

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1894624
• LogD (pH = 7.4): 3.235494
• Log P: 3.2361138
• Molar Refractivity: 60.4956 cm^3
• Polarizability: 22.905003 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C; 35-38 °C(lit.); 35-38°C; 35-38°C
• Boiling Point: 142-144°C/1mm; 142-144°C/1mm
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5CH2C6H4NH2

DETAILS

Sigma Aldrich - 560235

Packaging
1, 5 g in glass bottle