ethyl 5-chlorothiophene-2-carboxylate

• ChemBase ID: 68850
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1(ccc(s1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C7H7ClO2S/c1-2-10-7(9)5-3-4-6(8)11-5/h3-4H,2H2,1H3
• InChIKey: BMOKMXXTOZFEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chlorothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-chlorothiophene-2-carboxylate
• Synonyms: 5-Chlorothiophene-2-carboxylic acid ethyl ester; Ethyl 5-chlorothiophene-2-carboxylate; Ethyl 5-chlorothiophene-2-carboxylate; 5-氯硫代苯-2-甲酸乙酯

Database IDs

• CAS Number: 5751-82-6
• MDL Number: MFCD00051732
• Beilstein Number: 128707
• PubChem SID: 162034580
• PubChem CID: 521808

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0164528
• LogD (pH = 7.4): 3.0164528
• Log P: 3.0164528
• Molar Refractivity: 43.6865 cm^3
• Polarizability: 17.30206 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C/1mm
• Refractive Index: 1.5380

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95+%; 97%; 98%; 98+%