3-(bromomethyl)-7-fluoro-1-benzothiophene

• ChemBase ID: 236518
• Molecular Formular: C9H6BrFS
• Molecular Mass: 245.1113432
• Monoisotopic Mass: 243.93576141
• SMILES: s1c2c(c(c1)CBr)cccc2F
• Canonical SMILES: BrCc1csc2c1cccc2F
• InChI: InChI=1S/C9H6BrFS/c10-4-6-5-12-9-7(6)2-1-3-8(9)11/h1-3,5H,4H2
• InChIKey: WMPVWVRMDCAQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-7-fluoro-1-benzothiophene
• IUPAC Traditional name: 3-(bromomethyl)-7-fluoro-1-benzothiophene
• Synonyms: 3-(bromomethyl)-7-fluoro-1-benzothiophene

Database IDs

• MDL Number: MFCD22196601
• PubChem SID: 164292428
• PubChem CID: 13642593

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.76471
• LogD (pH = 7.4): 3.76471
• Log P: 3.76471
• Molar Refractivity: 52.4649 cm^3
• Polarizability: 20.718174 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.128

Product Information

• Purity: 95%