3-benzylaniline

• ChemBase ID: 8752
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1cc(cc(c1)N)Cc1ccccc1
• Canonical SMILES: Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H2
• InChIKey: GZYMMTQDXHJALZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylaniline
• IUPAC Traditional name: 3-benzylaniline
• Synonyms: 3-Benzylaniline; 3-Benzylaniline; 3-苄基苯胺; 3-苯甲基苯胺

Database IDs

• CAS Number: 61424-26-8
• EC Number: 000-000-0
• MDL Number: MFCD01310782
• Beilstein Number: 2803261
• PubChem SID: 24879857; 160972059
• PubChem CID: 308869

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1869626
• LogD (pH = 7.4): 3.2354589
• Log P: 3.2361138
• Molar Refractivity: 60.4956 cm^3
• Polarizability: 22.905815 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C(lit.); 48-52°C
• Boiling Point: 126°C/2mm; 126°C/2mm
• Flash Point: 111.2 °F; 44 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 10-36/37/38; 36/37/38
• Safety Statements: 16-26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 560243

Packaging
1, 5 g in glass bottle