2H-1,3-benzodioxole-4-carbonyl chloride

• ChemBase ID: 287574
• Molecular Formular: C8H5ClO3
• Molecular Mass: 184.5765
• Monoisotopic Mass: 183.9927217
• SMILES: O=C(Cl)c1c2OCOc2ccc1
• Canonical SMILES: ClC(=O)c1cccc2c1OCO2
• InChI: InChI=1S/C8H5ClO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2
• InChIKey: LVBLTFSJUMJXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-4-carbonyl chloride
• IUPAC Traditional name: 2H-1,3-benzodioxole-4-carbonyl chloride
• Synonyms: 1,3-Benzodioxole-4-carbonylchloride

Database IDs

• CAS Number: 66411-55-0
• MDL Number: MFCD13174065
• PubChem SID: 180673105
• PubChem CID: 12402785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7873918
• LogD (pH = 7.4): 1.7873918
• Log P: 1.7873918
• Molar Refractivity: 42.9396 cm^3
• Polarizability: 16.640652 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%