4-isocyanatobenzene-1-sulfonyl chloride

• ChemBase ID: 151473
• Molecular Formular: C7H4ClNO3S
• Molecular Mass: 217.62956
• Monoisotopic Mass: 216.96004167
• SMILES: c1cc(ccc1N=C=O)S(=O)(=O)Cl
• Canonical SMILES: O=C=Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClNO3S/c8-13(11,12)7-3-1-6(2-4-7)9-5-10/h1-4H
• InChIKey: PUXGCFRABSKGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-isocyanatobenzenesulfonyl chloride
• Synonyms: 4-Isocyanatobenzenesulfonyl chloride; 4-(Chlorosulfonyl)phenyl isocyanate; 4-异氰酸苯磺酰氯; 4-(氯磺酰)异氰酸苯酯

Database IDs

• CAS Number: 6752-38-1
• EC Number: 229-812-5
• MDL Number: MFCD00007443
• PubChem SID: 24859078; 162245626
• PubChem CID: 81230

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8291044
• LogD (pH = 7.4): 1.8291045
• Log P: 1.8291045
• Molar Refractivity: 49.3242 cm^3
• Polarizability: 18.82589 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.)
• Boiling Point: 130 °C/1 mmHg(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37-42/43
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H317-H334-H335
• GHS Precautionary statements: P261-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 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: ClSO2C6H4NCO

DETAILS

Sigma Aldrich - 317438

Packaging
1, 5 g in glass bottle