2-methyl-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 16346
• Molecular Formular: C7H6ClNO4S
• Molecular Mass: 235.64484
• Monoisotopic Mass: 234.97060636
• SMILES: ClS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H6ClNO4S/c1-5-2-3-6(9(10)11)4-7(5)14(8,12)13/h2-4H,1H3
• InChIKey: WPGVQDHXOUAJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-nitrobenzenesulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)-4-methylnitrobenzene; 2-Methyl-5-nitrobenzenesulphonyl chloride; 5-Nitro-o-toluenesulfonyl Chloride; NSC 49752; 2-Methyl-5-nitrobenzenesulfonyl chloride; 2-Methyl-5-nitrobenzenesulfonyl chloride; 2-Methyl-5-nitrobenzenesulfonylchloride; 2-甲基-5-硝基苯磺酰氯

Database IDs

• CAS Number: 121-02-8
• EC Number: 204-444-8
• MDL Number: MFCD00051695
• Beilstein Number: 2697079
• PubChem SID: 160979653
• PubChem CID: 8457

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: 20.193632 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45 °C; 42-46°C; 43-45°C
• Boiling Point: 135-137 °C/0.7 mmHg; 135-137°C/0.7mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• RTECS: XT8000000
• 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+%; 97%
• Empirical Formula (Hill Notation): C7H6ClNO4S

DETAILS

Sigma Aldrich - 694487

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - M323620

Intermediate in the preparation of PDE7 inhibitors and kinase inhibitors.

REFERENCES

• Goodman, A., et al.: Bioorg. Med. Chem. Lett., 19, 309 (2009)
• Sellitto, I., et al.: Bioorg. Med. Chem. Lett., 20, 387 (2009)