4-(thiophen-3-yl)benzoyl chloride

• ChemBase ID: 92559
• Molecular Formular: C11H7ClOS
• Molecular Mass: 222.69068
• Monoisotopic Mass: 221.99061352
• SMILES: s1ccc(c1)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1cscc1
• InChI: InChI=1S/C11H7ClOS/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H
• InChIKey: UKIGBJXSLVJWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)benzoyl chloride
• IUPAC Traditional name: 4-(thiophen-3-yl)benzoyl chloride
• Synonyms: 4-Thien-3-ylbenzoyl chloride 97%

Database IDs

• CAS Number: 181132-79-6
• MDL Number: MFCD08271958
• PubChem SID: 162079257
• PubChem CID: 22099667

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5918257
• LogD (pH = 7.4): 3.5918257
• Log P: 3.5918257
• Molar Refractivity: 59.4147 cm^3
• Polarizability: 23.66275 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144.5-146.5°C