5-chloro-4-methoxythiophene-3-carbonyl chloride

• ChemBase ID: 82330
• Molecular Formular: C6H4Cl2O2S
• Molecular Mass: 211.06576
• Monoisotopic Mass: 209.93090573
• SMILES: s1cc(c(c1Cl)OC)C(=O)Cl
• Canonical SMILES: COc1c(Cl)scc1C(=O)Cl
• InChI: InChI=1S/C6H4Cl2O2S/c1-10-4-3(5(7)9)2-11-6(4)8/h2H,1H3
• InChIKey: ZLLVFNBZGFSCKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-methoxythiophene-3-carbonyl chloride
• IUPAC Traditional name: 5-chloro-4-methoxythiophene-3-carbonyl chloride
• Synonyms: 5-Chloro-4-methoxythiophene-3-carbonyl chloride

Database IDs

• CAS Number: 175137-49-2
• MDL Number: MFCD00068000
• PubChem SID: 162069449
• PubChem CID: 2778384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5569696
• LogD (pH = 7.4): 2.5569696
• Log P: 2.5569696
• Molar Refractivity: 44.7064 cm^3
• Polarizability: 17.438425 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant