4-(thiophen-2-yl)benzoyl chloride

• ChemBase ID: 80584
• Molecular Formular: C11H7ClOS
• Molecular Mass: 222.69068
• Monoisotopic Mass: 221.99061352
• SMILES: s1c(ccc1)c1ccc(cc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)c1cccs1
• InChI: InChI=1S/C11H7ClOS/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H
• InChIKey: WWIBCNCKODGBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)benzoyl chloride
• IUPAC Traditional name: 4-(thiophen-2-yl)benzoyl chloride
• Synonyms: 4-(2-thienyl)benzoyl chloride

Database IDs

• CAS Number: 181132-70-7
• MDL Number: MFCD02681905
• PubChem SID: 162067704
• PubChem CID: 2776331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5885317
• LogD (pH = 7.4): 3.5885317
• Log P: 3.5885317
• Molar Refractivity: 59.1988 cm^3
• Polarizability: 23.66853 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true