3-chloro-1-benzothiophene-2-carboxamide

• ChemBase ID: 79142
• Molecular Formular: C9H6ClNOS
• Molecular Mass: 211.66804
• Monoisotopic Mass: 210.9858625
• SMILES: s1c(c(c2c1cccc2)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C9H6ClNOS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H2,11,12)
• InChIKey: XAELQWGFCUUJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-1-benzothiophene-2-carboxamide
• Synonyms: 3-chlorobenzo[b]thiophene-2-carboxamide; 3-Chlorobenzo[b]thiophene-2-carboxamide; 3-氯苯并[b]噻吩-2-甲酰胺

Database IDs

• CAS Number: 21211-09-6
• EC Number: 000-000-0
• MDL Number: MFCD00067793
• Beilstein Number: 1425601
• PubChem SID: 162043905
• PubChem CID: 607052

CALCULATED PROPERTIES

• Acid pKa: 12.834303
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.436395
• LogD (pH = 7.4): 2.4363964
• Log P: 2.436395
• Molar Refractivity: 53.0654 cm^3
• Polarizability: 21.255346 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-236°C

Safety Information

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