2-chlorobenzene-1-sulfonyl isocyanate

• ChemBase ID: 140010
• Molecular Formular: C7H4ClNO3S
• Molecular Mass: 217.62956
• Monoisotopic Mass: 216.96004167
• SMILES: c1ccc(c(c1)S(=O)(=O)N=C=O)Cl
• Canonical SMILES: O=C=NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C7H4ClNO3S/c8-6-3-1-2-4-7(6)13(11,12)9-5-10/h1-4H
• InChIKey: LALCDSDHLXWTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1-sulfonyl isocyanate
• IUPAC Traditional name: 2-chlorobenzenesulfonyl isocyanate
• Synonyms: 2-Chlorobenzenesulfonyl isocyanate; 邻氯苯磺酰基异氰酸酯

Database IDs

• CAS Number: 64900-65-8
• MDL Number: MFCD00037078
• PubChem SID: 24871526; 162234255
• PubChem CID: 174071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.483819
• LogD (pH = 7.4): 1.483819
• Log P: 1.483819
• Molar Refractivity: 46.3622 cm^3
• Polarizability: 18.863588 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 285 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.484 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.559(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 1

Product Information

• Purity: 90%
• Impurities: 10% 2-chlorobenzenesulfonyl chloride
• Linear Formula: ClC6H4SO2NCO

DETAILS

Sigma Aldrich - 478598

Packaging
1, 5 g in glass bottle