ethyl 3-chlorothiophene-2-carboxylate

• ChemBase ID: 66057
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1(c(ccs1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sccc1Cl
• InChI: InChI=1S/C7H7ClO2S/c1-2-10-7(9)6-5(8)3-4-11-6/h3-4H,2H2,1H3
• InChIKey: BLQUEYLSBBYPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chlorothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-chlorothiophene-2-carboxylate
• Synonyms: Ethyl 3-chlorothiophene-2-carboxylate

Database IDs

• CAS Number: 153562-66-4
• MDL Number: MFCD06205045
• PubChem SID: 162031796
• PubChem CID: 12993676

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8504567
• LogD (pH = 7.4): 2.8504567
• Log P: 2.8504567
• Molar Refractivity: 44.5266 cm^3
• Polarizability: 17.27319 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%