(2H-1,3-benzodioxol-5-ylmethylidene)(benzyl)amine

• ChemBase ID: 142342
• Molecular Formular: C15H13NO2
• Molecular Mass: 239.26922
• Monoisotopic Mass: 239.09462866
• SMILES: c1ccc(cc1)C/N=C/c1ccc2c(c1)OCO2
• Canonical SMILES: c1ccc(cc1)C/N=C/c1ccc2c(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/h1-8,10H,9,11H2
• InChIKey: BGNGXFPSLBOGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethylidene)(benzyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethylidene)(benzyl)amine
• Synonyms: N-(3,4-Methylenedioxybenzylidene)benzylamine; 3,4-亚甲基二氧基亚苄基苯甲胺

Database IDs

• CAS Number: 54089-45-1
• MDL Number: MFCD00115461
• PubChem SID: 162236572; 24882869
• PubChem CID: 317588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8013632
• LogD (pH = 7.4): 3.2593024
• Log P: 3.2697923
• Molar Refractivity: 69.9753 cm^3
• Polarizability: 26.784645 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69.5-70 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C15H13NO2

DETAILS

Sigma Aldrich - 637599

Packaging
1 g in glass bottle