1-(chlorosulfanyl)-4-nitrobenzene

• ChemBase ID: 149355
• Molecular Formular: C6H4ClNO2S
• Molecular Mass: 189.61946
• Monoisotopic Mass: 188.96512705
• SMILES: c1cc(ccc1[N+](=O)[O-])SCl
• Canonical SMILES: ClSc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H4ClNO2S/c7-11-6-3-1-5(2-4-6)8(9)10/h1-4H
• InChIKey: NCBOVAWEMBIIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chlorosulfanyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(chlorosulfanyl)-4-nitrobenzene
• Synonyms: 4-Nitrobenzenesulfenyl chloride; 4-硝基苯亚磺酰氯

Database IDs

• CAS Number: 937-32-6
• MDL Number: MFCD00010869
• PubChem SID: 162243522; 24857885
• PubChem CID: 4425599

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7686517
• LogD (pH = 7.4): 2.7686517
• Log P: 2.7686517
• Molar Refractivity: 44.6911 cm^3
• Polarizability: 17.17421 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.)
• Boiling Point: 125 °C/0.1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Grade: technical grade
• Linear Formula: O2NC6H4SCl

DETAILS

Sigma Aldrich - 296899

Packaging
5 g in glass bottle