3-(bromomethyl)-5-chloro-1-benzothiophene

• ChemBase ID: 67956
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: c12c(c(cs1)CBr)cc(cc2)Cl
• Canonical SMILES: BrCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
• InChIKey: FKQSFVITUNJLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-5-chloro-1-benzothiophene
• IUPAC Traditional name: 3-(bromomethyl)-5-chloro-1-benzothiophene
• Synonyms: 3-(Bromomethyl)-5-chlorobenzo[b]thiophene; 3-(Bromomethyl)-5-chloro-1-benzothiophene

Database IDs

• CAS Number: 1198-51-2
• MDL Number: MFCD00173769
• PubChem SID: 162033689
• PubChem CID: 2779857

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2260528
• LogD (pH = 7.4): 4.2260528
• Log P: 4.2260528
• Molar Refractivity: 57.0533 cm^3
• Polarizability: 22.86783 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-131°C

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%