2-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 10354
• Molecular Formular: C7H4ClNO2S
• Molecular Mass: 201.63016
• Monoisotopic Mass: 200.96512705
• SMILES: c1cccc(c1S(=O)(=O)Cl)C#N
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO2S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-4H
• InChIKey: NQAYCMBZPAARNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyanobenzenesulfonyl chloride
• Synonyms: 2-Cyanobenzenesulfonyl chloride; 2-Cyanobenzenesulfonyl chloride; 2-Cyanobenzenesulphonyl chloride; 2-cyanobenzene-1-sulfonyl chloride; 2-氰基苯磺酰氯

Database IDs

• CAS Number: 69360-26-5
• EC Number: 000-000-0
• MDL Number: MFCD00052341
• Beilstein Number: 2721588
• PubChem SID: 160973661; 24879525
• PubChem CID: 522347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.775645
• LogD (pH = 7.4): 1.775645
• Log P: 1.775645
• Molar Refractivity: 45.9738 cm^3
• Polarizability: 18.270077 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C; 65-69 °C(lit.); 65-69°C; 66-68°C
• Hydrophobicity(logP): -0.397

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 1759; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H302
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: NCC6H4SO2Cl

DETAILS

Sigma Aldrich - 556157

Packaging
1, 5 g in glass bottle