2-chloro-1-(2,5-dimethylthiophen-3-yl)ethan-1-one

• ChemBase ID: 36979
• Molecular Formular: C8H9ClOS
• Molecular Mass: 188.67446
• Monoisotopic Mass: 188.00626359
• SMILES: s1c(c(cc1C)C(=O)CCl)C
• Canonical SMILES: Cc1sc(cc1C(=O)CCl)C
• InChI: InChI=1S/C8H9ClOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
• InChIKey: JHVAHFKUIQIYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone
• Synonyms: 2-chloro-1-(2,5-dimethylthien-3-yl)ethanone; 2-Chloro-1-(2,5-dimethyl-3-thienyl)ethanone

Database IDs

• CAS Number: 31772-43-7
• MDL Number: MFCD00224200
• PubChem SID: 161000286
• PubChem CID: 678545

CALCULATED PROPERTIES

• Acid pKa: 15.077555
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1404006
• LogD (pH = 7.4): 3.1404006
• Log P: 3.1404006
• Molar Refractivity: 48.4324 cm^3
• Polarizability: 18.1224 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.468

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%