methyl 2,5-dichlorothiophene-3-carboxylate

• ChemBase ID: 302070
• Molecular Formular: C6H4Cl2O2S
• Molecular Mass: 211.06576
• Monoisotopic Mass: 209.93090573
• SMILES: COC(=O)c1cc(sc1Cl)Cl
• Canonical SMILES: COC(=O)c1cc(sc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2O2S/c1-10-6(9)3-2-4(7)11-5(3)8/h2H,1H3
• InChIKey: VCXPHMKCDRPIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-dichlorothiophene-3-carboxylate
• IUPAC Traditional name: methyl 2,5-dichlorothiophene-3-carboxylate
• Synonyms: 2,5-Dichlorothiophene-3-carboxylic acid methyl ester; Methyl 2,5-dichlorothiophene-3-carboxylate; 2,5-二氯噻吩-3-羧酸甲酯

Database IDs

• CAS Number: 145129-54-0
• MDL Number: MFCD00051763

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.297246
• LogD (pH = 7.4): 3.297246
• Log P: 3.297246
• Molar Refractivity: 43.1185 cm^3
• Polarizability: 17.523909 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75°C/0.6mm
• Refractive Index: 1.5630

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 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: 98%