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

• ChemBase ID: 162982
• Molecular Formular: C9H6BrClS
• Molecular Mass: 261.56594
• Monoisotopic Mass: 259.90621087
• SMILES: c1ccc2c(c1Cl)scc2CBr
• Canonical SMILES: BrCc1csc2c1cccc2Cl
• InChI: InChI=1S/C9H6BrClS/c10-4-6-5-12-9-7(6)2-1-3-8(9)11/h1-3,5H,4H2
• InChIKey: OFKWTWJUANJQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-7-chloro-1-benzothiophene
• IUPAC Traditional name: 3-(bromomethyl)-7-chloro-1-benzothiophene
• Synonyms: FI 7009; 3-(Bromomethyl)-7-chlorobenzo[b]thiophene; 3-(bromomethyl)-7-chloro-1-benzothiophene

Database IDs

• CAS Number: 17512-61-7
• MDL Number: MFCD07787461
• PubChem SID: 162257117
• PubChem CID: 11379988

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: 22.888878 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dimethyl Formamide; Methanol
• Apperance: Off-white Solid
• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 4.698

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - B685515

Intermediate in the preparation of imidazole antifungal agents.

REFERENCES

• Albet, C. et al.; J. Pharmaceut. Biomed. 10, 205 (1992)
• Raga, M. et al.; Eur. J. Med. Chem. 21, 329 (1986)