7-chloro-2,2-dimethyl-2,3-dihydro-1-benzofuran

• ChemBase ID: 259595
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: c12OC(Cc1cccc2Cl)(C)C
• Canonical SMILES: Clc1cccc2c1OC(C2)(C)C
• InChI: InChI=1S/C10H11ClO/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5H,6H2,1-2H3
• InChIKey: HQNCYHHQGGYKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858104
• PubChem SID: 164315505
• PubChem CID: 12379534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1566594
• LogD (pH = 7.4): 3.1566594
• Log P: 3.1566594
• Molar Refractivity: 49.6926 cm^3
• Polarizability: 19.4447 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.087

Product Information

• Purity: 95%