3-chlorothiophene-2-carbonyl chloride

• ChemBase ID: 85844
• Molecular Formular: C5H2Cl2OS
• Molecular Mass: 181.03978
• Monoisotopic Mass: 179.92034104
• SMILES: s1c(c(cc1)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sccc1Cl
• InChI: InChI=1S/C5H2Cl2OS/c6-3-1-2-9-4(3)5(7)8/h1-2H
• InChIKey: GCPHKTQMABHWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chlorothiophene-2-carbonyl chloride
• Synonyms: 3-chlorothiophene-2-carbonyl chloride; 3-Chloro-2-(chlorocarbonyl)thiophene; 3-Chlorothiophene-2-carbonyl chloride 98%

Database IDs

• CAS Number: 86427-02-3
• MDL Number: MFCD00068137
• PubChem SID: 162072960
• PubChem CID: 2735824

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6810844
• LogD (pH = 7.4): 2.6810844
• Log P: 2.6810844
• Molar Refractivity: 38.8674 cm^3
• Polarizability: 14.844783 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C
• Boiling Point: 113°C/0.5mm

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon

Product Information

• Purity: 97%