N-(phenylmethylidene)aniline

• ChemBase ID: 106879
• Molecular Formular: C13H11N
• Molecular Mass: 181.23314
• Monoisotopic Mass: 181.08914936
• SMILES: c1ccc(cc1)/C=N/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/N=C/c1ccccc1
• InChI: InChI=1S/C13H11N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-11H
• InChIKey: UVEWQKMPXAHFST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(phenylmethylidene)aniline; (NE)-N-(phenylmethylidene)aniline
• IUPAC Traditional name: benzalaniline
• Synonyms: BENZALANILINE; N-Benzylideneaniline; N-(phenylmethylidene)aniline; N-亚苄基苯胺

Database IDs

• CAS Number: 538-51-2
• EC Number: 208-694-9
• MDL Number: MFCD00003027
• Merck Index: 141138
• PubChem SID: 24856195; 162092927
• PubChem CID: 10858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8468714
• LogD (pH = 7.4): 3.8474987
• Log P: 3.8475068
• Molar Refractivity: 61.3876 cm^3
• Polarizability: 22.544525 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51°C; 52 - 54°C; 52-54 °C(lit.); 52-54°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.85

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: C6H5N=CHC6H5

DETAILS

Sigma Aldrich - 272795

Packaging
5, 25 g in glass bottle