4-bromo-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 58878
• Molecular Formular: C9H4BrClOS
• Molecular Mass: 275.54946
• Monoisotopic Mass: 273.88547543
• SMILES: c1(cc2c(s1)cccc2Br)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)c(Br)ccc2
• InChI: InChI=1S/C9H4BrClOS/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H
• InChIKey: HVEBUAQFGDUWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-bromo-1-benzothiophene-2-carbonyl chloride
• Synonyms: 4-Bromo-1-benzothiophene-2-carbonyl chloride; 4-Bromo-1-benzothiophene-2-carbonyl chloride; 4-Bromo-2-(chlorocarbonyl)-1-benzothiophene; 4-Bromobenzo[b]thiophene-2-carbonyl chloride

Database IDs

• CAS Number: 93104-01-9
• MDL Number: MFCD19381739
• PubChem SID: 162063641
• PubChem CID: 54758779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9413753
• LogD (pH = 7.4): 3.9413753
• Log P: 3.9413753
• Molar Refractivity: 57.9197 cm^3
• Polarizability: 23.113829 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Corrosive/Harmful/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%