5-nitro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 40638
• Molecular Formular: C9H5NO4S
• Molecular Mass: 223.2053
• Monoisotopic Mass: 222.99392865
• SMILES: c1(ccc2c(c1)cc(s2)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
• InChIKey: ZGSMHACHDULBBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-Nitro-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 6345-55-7
• MDL Number: MFCD01159700
• PubChem SID: 162045401
• PubChem CID: 238939

CALCULATED PROPERTIES

• Acid pKa: 3.3188908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41436407
• LogD (pH = 7.4): -0.84275365
• Log P: 2.579277
• Molar Refractivity: 53.7631 cm^3
• Polarizability: 20.787561 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241 °C; 239-241°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%