methyl 7-chloro-1-benzothiophene-2-carboxylate

• ChemBase ID: 43937
• Molecular Formular: C10H7ClO2S
• Molecular Mass: 226.67938
• Monoisotopic Mass: 225.98552814
• SMILES: s1c(cc2c1c(Cl)ccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)c(Cl)ccc2
• InChI: InChI=1S/C10H7ClO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,1H3
• InChIKey: KIMYWTAFZCIPNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 7-chloro-1-benzothiophene-2-carboxylate
• Synonyms: Methyl 7-chloro-1-benzothiophene-2-carboxylate; Methyl 7-chlorobenzo[b]thiophene-2-carboxylate

Database IDs

• CAS Number: 550998-56-6
• MDL Number: MFCD09027105
• PubChem SID: 162048700
• PubChem CID: 22474203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5892317
• LogD (pH = 7.4): 3.5892317
• Log P: 3.5892317
• Molar Refractivity: 56.0123 cm^3
• Polarizability: 22.835695 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%