methyl 3-chlorothiophene-2-carboxylate

• ChemBase ID: 65701
• Molecular Formular: C6H5ClO2S
• Molecular Mass: 176.6207
• Monoisotopic Mass: 175.96987808
• SMILES: c1(c(ccs1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Cl
• InChI: InChI=1S/C6H5ClO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
• InChIKey: ZWKYYONTMGVPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chlorothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-chlorothiophene-2-carboxylate
• Synonyms: Methyl 3-chlorothiophene-2-carboxylate; 3-Chlorothiophene-2-carboxylic acid methyl ester; Methyl 3-chlorothiophene-2-carboxylate; 3-氯噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 88105-17-3
• MDL Number: MFCD00068135
• PubChem SID: 162031440
• PubChem CID: 2777566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4936488
• LogD (pH = 7.4): 2.4936488
• Log P: 2.4936488
• Molar Refractivity: 39.778 cm^3
• Polarizability: 15.458203 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C; 37-38°C; 37-38°C
• Boiling Point: 72-74°C/0.2mm; 72-74°C/0.2mm
• Density: 1.28
• Refractive Index: 1.49
• Hydrophobicity(logP): 2.11

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%