2-chloro-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 87362
• Molecular Formular: C6H5ClOS
• Molecular Mass: 160.6213
• Monoisotopic Mass: 159.97496346
• SMILES: s1cccc1C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cccs1
• InChI: InChI=1S/C6H5ClOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
• InChIKey: KHOWLHQEABZKNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(thiophen-2-yl)ethanone
• Synonyms: 2-Chloro-1-(thien-2-yl)ethan-1-one; 2-(Chloroacetyl)thiophene; 2-Chloro-1-(2-thienyl)ethanone; Chloromethyl 2-Thienyl Ketone; 2-(Chloroacetyl)thiophene (>85%)

Database IDs

• CAS Number: 29683-77-0
• PubChem SID: 162074467
• PubChem CID: 2757925

CALCULATED PROPERTIES

• Acid pKa: 14.229767
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9811186
• LogD (pH = 7.4): 1.9811184
• Log P: 1.9811186
• Molar Refractivity: 38.1039 cm^3
• Polarizability: 14.628792 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether
• Apperance: Off-White Solid
• Melting Point: 42-44°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Moisture Sensitive/Store at -20°C/Store under Argon