3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25761
• Molecular Formular: C9H4ClNO4S
• Molecular Mass: 257.65036
• Monoisotopic Mass: 256.95495629
• SMILES: c1(sc2c(c1Cl)ccc([N+](=O)[O-])c2)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C9H4ClNO4S/c10-7-5-2-1-4(11(14)15)3-6(5)16-8(7)9(12)13/h1-3H,(H,12,13)
• InChIKey: SHGRTMQVJAOKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-nitro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Chloro-6-nitro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD00449847
• PubChem SID: 160989068
• PubChem CID: 739867

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.210106
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91552716
• LogD (pH = 7.4): -0.26032642
• Log P: 3.1833217
• Molar Refractivity: 58.5679 cm^3
• Polarizability: 22.78277 Å^3
• Polar Surface Area: 83.12 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%