5-chlorothiophene-2-carbonyl chloride

• ChemBase ID: 56646
• Molecular Formular: C5H2Cl2OS
• Molecular Mass: 181.03978
• Monoisotopic Mass: 179.92034104
• SMILES: c1(sc(cc1)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)Cl
• InChI: InChI=1S/C5H2Cl2OS/c6-4-2-1-3(9-4)5(7)8/h1-2H
• InChIKey: BMPDCQVRKDNUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-chlorothiophene-2-carbonyl chloride
• Synonyms: 5-Chloro-thiophene-2-carbonyl chloride; 5-Chlorothiophene-2-carbonyl chloride

Database IDs

• CAS Number: 42518-98-9
• MDL Number: MFCD00043886
• PubChem SID: 162061409
• PubChem CID: 589223

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8470805
• LogD (pH = 7.4): 2.8470805
• Log P: 2.8470805
• Molar Refractivity: 38.0273 cm^3
• Polarizability: 14.873424 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.953

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%