methyl 4-(chloromethyl)thiophene-2-carboxylate

• ChemBase ID: 33645
• Molecular Formular: C7H7ClO2S
• Molecular Mass: 190.64728
• Monoisotopic Mass: 189.98552814
• SMILES: c1(scc(c1)CCl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cs1)CCl
• InChI: InChI=1S/C7H7ClO2S/c1-10-7(9)6-2-5(3-8)4-11-6/h2,4H,3H2,1H3
• InChIKey: QNMKOZMCIPWLDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(chloromethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-(chloromethyl)thiophene-2-carboxylate
• Synonyms: Methyl 4-(chloromethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 34767-85-6
• MDL Number: MFCD06739295
• PubChem SID: 160996952
• PubChem CID: 7174225

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4768462
• LogD (pH = 7.4): 2.4768462
• Log P: 2.4768462
• Molar Refractivity: 44.8401 cm^3
• Polarizability: 17.19671 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: 95+%