sodium chloro(4-methylbenzenesulfonyl)azanide

• ChemBase ID: 111686
• Molecular Formular: C7H7ClNNaO2S
• Molecular Mass: 227.64375
• Monoisotopic Mass: 226.97837143
• SMILES: [Na+].Cc1ccc(cc1)S(=O)(=O)[N-]Cl
• Canonical SMILES: Cl[N-]S(=O)(=O)c1ccc(cc1)C.[Na+]
• InChI: InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1
• InChIKey: VDQQXEISLMTGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium chloro(4-methylbenzenesulfonyl)azanide
• IUPAC Traditional name: potassium chloro(4-methylbenzenesulfonyl)azanide; sodium chloramine T anion
• Synonyms: CHLORAMINE T; sodium chloro[(4-methylbenzene)sulfonyl]azanide; Chloramine-T trihydrate, ACS; Sodium chloro(tosyl)amide; N-chloro para-toluenesulfonylamide; sodium chloro[(4-methyl phenyl)sulfonyl]azanide; chloramine-T; Chloramine-T; 氯胺T三水合物, ACS

Database IDs

• CAS Number: 127-65-1; 7080-50-4
• EC Number: 204-854-7
• MDL Number: MFCD00000522; MFCD00149066
• Beilstein Number: 3924168
• Merck Index: 142075
• PubChem SID: 162096697
• PubChem CID: 3641960; 10198484
• CHEBI ID: 53782
• ATC CODE: D08AX04; QP53AB04
• CHEMBL: 1697734
• Chemspider ID: 2876055
• KEGG ID: D02445
• Unique Ingredient Identifier: 4IU6VSV0EI
• Wikipedia Title: Chloramine-T

CALCULATED PROPERTIES

• Acid pKa: 4.8874645
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.681039
• LogD (pH = 7.4): 2.761803
• Log P: 1.8549125
• Molar Refractivity: 47.7934 cm^3
• Polarizability: 19.019753 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 15% in water (25 °C); 7.5% in rectified spirit (20 °C); insoluble in benzene and ethers
• Apperance: Crystalline; white powder
• Melting Point: 167-170°C; releases chlorine at 130 °C; solid melts at 167–169 °C
• Flash Point: 192°C(377°F)
• Density: 1.4 g/cm3
• Hydrophobicity(logP): 1.669

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: XT5616800
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3263
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-31-34-42; R:22-31-34-42; R22 R31 R34 R42
• Safety Statements: 7-22-26-36/37/39-45; S:7-22-26-45-36/37/39; S1/2 S7 S22 S26 S36/37/39 S45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS08
• Main Hazard: Corrosive
• GHS Hazard statements: H301-H334-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 95+%; 98.0-103.0%