(2H-1,3-benzodioxol-5-ylmethyl)(phenylmethylidene)amine

• ChemBase ID: 303796
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: C(=N\Cc1cc2c(cc1)OCO2)/c1ccccc1
• Canonical SMILES: c1ccc(cc1)/C=N/Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H13NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-9H,10-11H2
• InChIKey: CBKQJQYYKJOYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(phenylmethylidene)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(phenylmethylidene)amine
• Synonyms: N-Benzylidene-3,4-(methylenedioxy)benzylamine; N-亚苄基-3,4-(亚甲基二氧基)苯甲胺

Database IDs

• CAS Number: 112776-37-1
• MDL Number: MFCD00115461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8033962
• LogD (pH = 7.4): 3.2593758
• Log P: 3.2697923
• Molar Refractivity: 69.9753 cm^3
• Polarizability: 26.784542 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 69-70°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%