2-(bromomethyl)-7-chloro-1-benzothiophene

• ChemBase ID: 236945
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: s1c2c(cc1CBr)cccc2Cl
• Canonical SMILES: BrCc1cc2c(s1)c(Cl)ccc2
• InChI: InChI=1S/C9H6BrClS/c10-5-7-4-6-2-1-3-8(11)9(6)12-7/h1-4H,5H2
• InChIKey: FQQZTXCROHDGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-7-chloro-1-benzothiophene
• IUPAC Traditional name: 2-(bromomethyl)-7-chloro-1-benzothiophene
• Synonyms: 2-(bromomethyl)-7-chloro-1-benzothiophene

Database IDs

• MDL Number: MFCD22196637
• PubChem SID: 164292855
• PubChem CID: 13642620

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.358492
• LogD (pH = 7.4): 4.358492
• Log P: 4.358492
• Molar Refractivity: 56.8374 cm^3
• Polarizability: 22.891014 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.698

Product Information

• Purity: 95%