3-chloro-6-nitro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 56797
• Molecular Formular: C9H3Cl2NO3S
• Molecular Mass: 276.09602
• Monoisotopic Mass: 274.92106932
• SMILES: c1(sc2c(c1Cl)ccc([N+](=O)[O-])c2)C(=O)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(c2Cl)C(=O)Cl
• InChI: InChI=1S/C9H3Cl2NO3S/c10-7-5-2-1-4(12(14)15)3-6(5)16-8(7)9(11)13/h1-3H
• InChIKey: GHFFWMJYYLDQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-nitro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-6-nitro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 3-Chloro-6-nitro-1-benzothiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD02090810
• PubChem SID: 162061560
• PubChem CID: 617622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7166514
• LogD (pH = 7.4): 3.7166514
• Log P: 3.7166514
• Molar Refractivity: 62.4264 cm^3
• Polarizability: 24.20751 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false