4-methyl-N-(phenylmethylidene)aniline

• ChemBase ID: 141621
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: Cc1ccc(cc1)/N=C/c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)/N=C/c1ccccc1
• InChI: InChI=1S/C14H13N/c1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: MSFVFFZPHJPOHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(phenylmethylidene)aniline
• IUPAC Traditional name: benzylidene-p-tolyl-amine
• Synonyms: 4-Methyl-N-(phenylmethylene)benzenamine; N-Benzylidene-4-methylaniline; Benzylidene-p-tolyl-amine; N-Benzylidene-p-toluidine; 4-甲基-N-(苯亚甲基)苯胺; N-亚苄基-4-甲基苯胺; 亚苄基对甲苯胺; N亚苄基对甲苯胺

Database IDs

• CAS Number: 2272-45-9
• EC Number: 218-879-6
• MDL Number: MFCD00278368
• PubChem SID: 162235855
• PubChem CID: 75276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3594604
• LogD (pH = 7.4): 4.3609095
• Log P: 4.360928
• Molar Refractivity: 66.4288 cm^3
• Polarizability: 24.308722 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0%; ≥96.0% (GC); 96.0-104.0% (NT)
• Empirical Formula (Hill Notation): C14H13N

DETAILS

Sigma Aldrich - 690686

Packaging
1, 5 g in poly bottle