4-(3-bromothiophen-2-yl)benzoyl chloride

• ChemBase ID: 101497
• Molecular Formular: C11H6BrClOS
• Molecular Mass: 301.58674
• Monoisotopic Mass: 299.90112549
• SMILES: c1(c(ccs1)Br)c1ccc(C(=O)Cl)cc1
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1sccc1Br
• InChI: InChI=1S/C11H6BrClOS/c12-9-5-6-15-10(9)7-1-3-8(4-2-7)11(13)14/h1-6H
• InChIKey: FNHRRPMNJHHELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromothiophen-2-yl)benzoyl chloride
• IUPAC Traditional name: 4-(3-bromothiophen-2-yl)benzoyl chloride
• Synonyms: 4-(3-bromothien-2-yl)benzoyl chloride

Database IDs

• CAS Number: 934570-50-0
• MDL Number: MFCD09879967
• PubChem SID: 162087164
• PubChem CID: 24229750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3572845
• LogD (pH = 7.4): 4.3572845
• Log P: 4.3572845
• Molar Refractivity: 66.8216 cm^3
• Polarizability: 26.472218 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%