2,3-dihydro-1-benzofuran-5-carbonyl chloride

• ChemBase ID: 80476
• Molecular Formular: C9H7ClO2
• Molecular Mass: 182.60368
• Monoisotopic Mass: 182.01345714
• SMILES: O1c2c(cc(cc2)C(=O)Cl)CC1
• Canonical SMILES: ClC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C9H7ClO2/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-2,5H,3-4H2
• InChIKey: YQCKMNRXXRJGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-5-carbonyl chloride
• IUPAC Traditional name: 2,3-dihydro-1-benzofuran-5-carbonyl chloride
• Synonyms: 2,3-Dihydrobenzo[b]furan-5-carbonyl chloride; 2,3-dihydro-1-benzofuran-5-carbonyl chloride

Database IDs

• CAS Number: 55745-71-6
• MDL Number: MFCD02677696
• PubChem SID: 162067596
• PubChem CID: 2776153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0463755
• LogD (pH = 7.4): 2.0463755
• Log P: 2.0463755
• Molar Refractivity: 46.9455 cm^3
• Polarizability: 17.659567 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%