5-methyl-4-phenylthiophene-3-carbonyl chloride

• ChemBase ID: 56778
• Molecular Formular: C12H9ClOS
• Molecular Mass: 236.71726
• Monoisotopic Mass: 236.00626359
• SMILES: c1(c(c(sc1)C)c1ccccc1)C(=O)Cl
• Canonical SMILES: Cc1scc(c1c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C12H9ClOS/c1-8-11(9-5-3-2-4-6-9)10(7-15-8)12(13)14/h2-7H,1H3
• InChIKey: BQTIHTVCLUNSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenylthiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-methyl-4-phenylthiophene-3-carbonyl chloride
• Synonyms: 5-Methyl-4-phenylthiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197878
• PubChem SID: 162061541
• PubChem CID: 46779628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2376866
• LogD (pH = 7.4): 4.2376866
• Log P: 4.2376866
• Molar Refractivity: 64.471 cm^3
• Polarizability: 25.441702 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false