2-chloro-4-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 16300
• Molecular Formular: C7H3Cl2NO2S
• Molecular Mass: 236.07522
• Monoisotopic Mass: 234.9261547
• SMILES: c1(c(cc(cc1)C#N)Cl)S(=O)(=O)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3Cl2NO2S/c8-6-3-5(4-10)1-2-7(6)13(9,11)12/h1-3H
• InChIKey: GNJOWOAPHOFJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-cyanobenzenesulfonyl chloride
• Synonyms: 2-Chloro-4-cyanobenzenesulphonyl chloride 95%+; 2-Chloro-4-cyanobenzenesulfonyl chloride; 2-Chloro-4-cyanobenzenesulfonyl chloride; 2-chloro-4-cyanobenzene-1-sulfonyl chloride; 2-氯-4-氰基苯磺酰氯

Database IDs

• CAS Number: 254749-11-6
• MDL Number: MFCD00177089
• PubChem SID: 160979607; 24882985
• PubChem CID: 2735722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3796897
• LogD (pH = 7.4): 2.3796897
• Log P: 2.3796897
• Molar Refractivity: 50.7786 cm^3
• Polarizability: 20.254877 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105°C; 101-105°C; 102-106 °C; 102-106°C
• Hydrophobicity(logP): 0.316

Safety Information

• Storage Warning: Corrosive; TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1759; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 20/21/22-34; 34-43
• Safety Statements: 26-36/37/39-45; 9-20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317; H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: NCC6H3(Cl)SO2Cl

DETAILS

Sigma Aldrich - 638870

Packaging
1, 5 g in glass bottle