4-chloro-2-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 143151
• Molecular Formular: C6H3Cl2NO4S
• Molecular Mass: 256.06332
• Monoisotopic Mass: 254.91598394
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])S(=O)(=O)Cl
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H
• InChIKey: LYESTQKHIPXVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-chloro-2-nitrobenzenesulfonyl chloride
• Synonyms: 4-Chloro-2-nitrobenzenesulfonyl chloride; 4-chloro-2-nitrobenzenesulfonyl chloride; 4-氯-2-硝基苯磺酰氯

Database IDs

• CAS Number: 4533-96-4
• MDL Number: MFCD02684714
• PubChem SID: 162237373
• PubChem CID: 20631

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4635777
• LogD (pH = 7.4): 2.4635777
• Log P: 2.4635777
• Molar Refractivity: 52.3817 cm^3
• Polarizability: 20.45732 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C; 75-79 °C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 0.626

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• 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
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H3Cl2NO4S

DETAILS

Sigma Aldrich - 724149

Packaging
1 g in glass bottle