5-chloro-4-nitrothiophene-2-sulfonyl chloride

• ChemBase ID: 10253
• Molecular Formular: C4HCl2NO4S2
• Molecular Mass: 262.09104
• Monoisotopic Mass: 260.87240488
• SMILES: c1c(c(sc1S(=O)(=O)Cl)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4HCl2NO4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H
• InChIKey: SGHAHFHTASPNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-nitrothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-4-nitrothiophene-2-sulfonyl chloride
• Synonyms: 2-Chloro-3-nitrothiophene-5-sulfonyl chloride; 5-Chloro-4-nitrothiophene-2-sulfonyl chloride; 5-Chloro-4-nitrothiophene-2-sulfonyl chloride; 2-Chloro-3-nitrothiophene-5-sulphonyl chloride; 5-氯-4-硝基噻吩-2-磺酰氯

Database IDs

• CAS Number: 58457-24-2
• MDL Number: MFCD00067978
• PubChem SID: 160973560
• PubChem CID: 2735783

CALCULATED PROPERTIES

• Acid pKa: 18.1153
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5760117
• LogD (pH = 7.4): 2.5760117
• Log P: 2.5760117
• Molar Refractivity: 46.8031 cm^3
• Polarizability: 19.465414 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C; 52-54°C; 52-54°C
• Hydrophobicity(logP): 0.177

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%; 98%