5-methylthiophene-2-carbonyl chloride

• ChemBase ID: 56647
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: c1(sc(cc1)C)C(=O)Cl
• Canonical SMILES: Cc1ccc(s1)C(=O)Cl
• InChI: InChI=1S/C6H5ClOS/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3
• InChIKey: DJCGIWVUKCNCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-methylthiophene-2-carbonyl chloride
• Synonyms: 5-Methylthiophene-2-carbonyl chloride; 2-(Chlorocarbonyl)-5-methylthiophene; 5-Methylthiophene-2-carbonyl chloride 97%

Database IDs

• CAS Number: 31555-59-6
• MDL Number: MFCD00130092
• PubChem SID: 162061410
• PubChem CID: 2760083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7229006
• LogD (pH = 7.4): 2.7229006
• Log P: 2.7229006
• Molar Refractivity: 39.1189 cm^3
• Polarizability: 14.588443 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/8mm

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%