4-methyl-3-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 11726
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: c1(c(cc(cc1)S(=O)(=O)Cl)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClNO4S/c1-5-2-3-6(14(8,12)13)4-7(5)9(10)11/h2-4H,1H3
• InChIKey: OQFYBGANSUNUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-3-nitrobenzenesulfonyl chloride
• Synonyms: 2-Nitrotoluene-4-sulfonyl chloride; 4-Methyl-3-nitrobenzenesulfonyl chloride; 4-Methyl-3-nitrobenzenesulfonyl Chloride; 3-Nitro-p-toluenesulfonyl chloride; 4-Methyl-3-nitrobenzene-1-sulfonyl chloride; 4-Methyl-3-nitrobenzene-1-sulphonyl chloride; 4-甲基-3-硝基苯磺酰氯

Database IDs

• CAS Number: 616-83-1
• MDL Number: MFCD00129811
• Beilstein Number: 2696481
• PubChem SID: 24882520; 160975033
• PubChem CID: 560638

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3729544
• LogD (pH = 7.4): 2.3729544
• Log P: 2.3729544
• Molar Refractivity: 51.6139 cm^3
• Polarizability: 20.193888 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.); 33-36°C; 33-36°C
• Boiling Point: 142°C/0.8mm; 152-154°C/1mm
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO4S

DETAILS

Sigma Aldrich - 632864

Packaging
5 g in glass bottle