3-cyanobenzene-1-sulfonyl chloride

• ChemBase ID: 10355
• Molecular Formular: C7H4ClNO2S
• Molecular Mass: 201.63016
• Monoisotopic Mass: 200.96512705
• SMILES: c1ccc(cc1S(=O)(=O)Cl)C#N
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-2-6(4-7)5-9/h1-4H
• InChIKey: BHNRGBRMCNHNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyanobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-cyanobenzenesulfonyl chloride
• Synonyms: 3-Cyanobenzenesulphonyl chloride 98%; 3-Cyanobenzene-1-sulfonylchloride; 3-cyanobenzene-1-sulfonyl chloride; 3-Cyano-benzenesulfonyl chloride; 3-Cyanobenzenesulfonyl chloride; 3-Cyanobenzenesulfonyl chloride; 3-(Chlorosulfonyl)benzonitrile; 3-Cyanophenylsulfonyl Chloride; m-Cyanobenzenesulfonyl Chloride; 3-氰基苯磺酰氯

Database IDs

• CAS Number: 56542-67-7
• EC Number: 000-000-0
• MDL Number: MFCD00203480
• Beilstein Number: 2832925
• PubChem SID: 24882930; 160973662
• PubChem CID: 2801360

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: 18.266254 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-47°C; 47-52°C; 47-53°C; 49-53 °C(lit.)
• Boiling Point: 114-116°C/0.2mm; 114-116°C/0.3mm; 114-116°C/0.2mm
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Partition Coefficient: 1.753

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 22-34; 34-43
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317; 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 3261 8/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 638358

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - C962280

A benzenesulfonamide derivative as potential kinase inhibitors.

REFERENCES

• Xiao, X., et al.: Biotechnol. Bioeng., 71, 44 (2000)
• Lawlor, M., et al.: J. Cell Sci., 114, 2903 (2000)
• Manning, G., et al.: Science, 298, 1912 (2000)