5-nitro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 101718
• Molecular Formular: C9H4ClNO3S
• Molecular Mass: 241.65096
• Monoisotopic Mass: 240.96004167
• SMILES: c1(sc2c(c1)cc([N+](=O)[O-])cc2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H4ClNO3S/c10-9(12)8-4-5-3-6(11(13)14)1-2-7(5)15-8/h1-4H
• InChIKey: KOJDFXDLYGKDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-nitro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 5-nitro-1-benzothiophene-2-carbonyl chloride

Database IDs

• CAS Number: 86010-32-4
• MDL Number: MFCD04115400
• PubChem SID: 162086827
• PubChem CID: 2794619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1126068
• LogD (pH = 7.4): 3.1126068
• Log P: 3.1126068
• Molar Refractivity: 57.6216 cm^3
• Polarizability: 22.213583 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.235

Product Information

• Purity: 95%; 95+%