2-(2H-1,3-benzodioxol-5-yl)acetyl chloride

• ChemBase ID: 16906
• Molecular Formular: C9H7ClO3
• Molecular Mass: 198.60308
• Monoisotopic Mass: 198.00837176
• SMILES: c12c(ccc(c1)CC(=O)Cl)OCO2
• Canonical SMILES: ClC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H7ClO3/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2
• InChIKey: HGSZGCXMAJSUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)acetyl chloride
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)acetyl chloride
• Synonyms: 1,3-benzodioxol-5-ylacetyl chloride; Benzo[1,3]dioxol-5-yl-acetyl chloride; 1,3-Benzodioxol-5-ylacetyl chloride 97%

Database IDs

• CAS Number: 6845-81-4
• MDL Number: MFCD03424722
• PubChem SID: 160980213
• PubChem CID: 2756584

CALCULATED PROPERTIES

• Acid pKa: 14.802233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7675573
• LogD (pH = 7.4): 1.7675571
• Log P: 1.7675573
• Molar Refractivity: 46.991 cm^3
• Polarizability: 18.480675 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112@1mm°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%