(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl chloride

• ChemBase ID: 57168
• Molecular Formular: C10H7ClO3
• Molecular Mass: 210.61378
• Monoisotopic Mass: 210.00837176
• SMILES: C1Oc2ccc(/C=C/C(=O)Cl)cc2O1
• Canonical SMILES: ClC(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H7ClO3/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-2+
• InChIKey: WBJQTHIVYWAEDD-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(1,3-Benzodioxol-5-yl)acryloyl chloride

Database IDs

• MDL Number: MFCD12198076
• PubChem SID: 162061931
• PubChem CID: 12275198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2926493
• LogD (pH = 7.4): 2.2926493
• Log P: 2.2926493
• Molar Refractivity: 52.6853 cm^3
• Polarizability: 20.124975 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false