3-chloro-4-nitro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 243189
• Molecular Formular: C9H4ClNO4S
• Molecular Mass: 257.65036
• Monoisotopic Mass: 256.95495629
• SMILES: c1(c(c2c(s1)cccc2[N+](=O)[O-])Cl)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc2c1c(Cl)c(s2)C(=O)O
• InChI: InChI=1S/C9H4ClNO4S/c10-7-6-4(11(14)15)2-1-3-5(6)16-8(7)9(12)13/h1-3H,(H,12,13)
• InChIKey: HWDYXYIEQLQSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-nitro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-4-nitro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD03422298
• PubChem SID: 164299099
• PubChem CID: 16769724

CALCULATED PROPERTIES

• Acid pKa: 3.1793587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88666344
• LogD (pH = 7.4): -0.26568154
• Log P: 3.1833217
• Molar Refractivity: 58.5679 cm^3
• Polarizability: 22.790195 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%