2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl chloride

• ChemBase ID: 31391
• Molecular Formular: C10H9ClO3
• Molecular Mass: 212.62966
• Monoisotopic Mass: 212.02402183
• SMILES: c12c(OCCO2)ccc(c1)CC(=O)Cl
• Canonical SMILES: ClC(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9ClO3/c11-10(12)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-2,5H,3-4,6H2
• InChIKey: UYLGKTHYKDXIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl chloride
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl chloride
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-6-yl)-acetyl chloride

Database IDs

• MDL Number: MFCD07400599
• PubChem SID: 160994698
• PubChem CID: 6497067

CALCULATED PROPERTIES

• Acid pKa: 14.902565
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6574563
• LogD (pH = 7.4): 1.6574563
• Log P: 1.6574563
• Molar Refractivity: 52.1815 cm^3
• Polarizability: 20.307896 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