2,3-dihydro-1-benzofuran-3-carbonyl chloride

• ChemBase ID: 241955
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: C1(c2c(OC1)cccc2)C(=O)Cl
• Canonical SMILES: ClC(=O)C1COc2c1cccc2
• InChI: InChI=1S/C9H7ClO2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-4,7H,5H2
• InChIKey: BGBATTJFQJBVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-3-carbonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-3-carbonyl chloride
• Synonyms: 2,3-dihydro-1-benzofuran-3-carbonyl chloride

Database IDs

• MDL Number: MFCD19657281
• PubChem SID: 164297865
• PubChem CID: 64132554

CALCULATED PROPERTIES

• Acid pKa: 13.261159
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7674446
• LogD (pH = 7.4): 1.7674441
• Log P: 1.7674447
• Molar Refractivity: 45.7752 cm^3
• Polarizability: 17.758205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.7

Product Information

• Purity: 95%