5-chloro-3-methyl-1-benzofuran

• ChemBase ID: 234959
• Molecular Formular: C9H7ClO
• Molecular Mass: 166.60428
• Monoisotopic Mass: 166.01854252
• SMILES: c12c(coc1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(C)co2
• InChI: InChI=1S/C9H7ClO/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
• InChIKey: GBSSYXMLLXIOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1-benzofuran
• IUPAC Traditional name: 5-chloro-3-methyl-1-benzofuran
• Synonyms: 5-chloro-3-methyl-1-benzofuran

Database IDs

• MDL Number: MFCD06797625
• PubChem SID: 164290869
• PubChem CID: 11423797

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2498353
• LogD (pH = 7.4): 3.2498353
• Log P: 3.2498353
• Molar Refractivity: 44.7451 cm^3
• Polarizability: 18.331785 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.914

Product Information

• Purity: 95%