methyl 3,4-dichloro-1-benzothiophene-2-carboxylate

• ChemBase ID: 57356
• Molecular Formular: C10H6Cl2O2S
• Molecular Mass: 261.12444
• Monoisotopic Mass: 259.94655579
• SMILES: c1(c2c(ccc1)sc(c2Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1sc2c(c1Cl)c(Cl)ccc2
• InChI: InChI=1S/C10H6Cl2O2S/c1-14-10(13)9-8(12)7-5(11)3-2-4-6(7)15-9/h2-4H,1H3
• InChIKey: SKWQDBQCLUXTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dichloro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3,4-dichloro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 3,4-dichloro-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02056432
• PubChem SID: 162062119
• PubChem CID: 2181054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1932764
• LogD (pH = 7.4): 4.1932764
• Log P: 4.1932764
• Molar Refractivity: 60.8171 cm^3
• Polarizability: 24.780949 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false