2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl chloride

• ChemBase ID: 101154
• Molecular Formular: C11H11ClO2
• Molecular Mass: 210.65684
• Monoisotopic Mass: 210.04475727
• SMILES: c12c(C(=O)Cl)cccc2CC(O1)(C)C
• Canonical SMILES: ClC(=O)c1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C11H11ClO2/c1-11(2)6-7-4-3-5-8(10(12)13)9(7)14-11/h3-5H,6H2,1-2H3
• InChIKey: LSSXEVHVRBTNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl chloride
• IUPAC Traditional name: 2,2-dimethyl-3H-1-benzofuran-7-carbonyl chloride
• Synonyms: 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carbonyl chloride

Database IDs

• CAS Number: 499785-51-2
• MDL Number: MFCD04115386
• PubChem SID: 162087090
• PubChem CID: 2795470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7435274
• LogD (pH = 7.4): 2.7435274
• Log P: 2.7435274
• Molar Refractivity: 56.0025 cm^3
• Polarizability: 21.326101 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%