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

• ChemBase ID: 51462
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: s1c(cc2c1ccc(c2)Cl)CBr
• Canonical SMILES: BrCc1cc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H6BrClS/c10-5-8-4-6-3-7(11)1-2-9(6)12-8/h1-4H,5H2
• InChIKey: VTQJFFDCDCIHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-chloro-1-benzothiophene
• IUPAC Traditional name: 2-(bromomethyl)-5-chloro-1-benzothiophene
• Synonyms: 2-(Bromomethyl)-5-chloro-1-benzothiophene

Database IDs

• CAS Number: 99592-53-7
• MDL Number: MFCD16622781
• PubChem SID: 162056225
• PubChem CID: 13642606

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: 22.869915 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C
• Hydrophobicity(logP): 4.698

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%