2-methoxy-4-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 22389
• Molecular Formular: C7H6ClNO5S
• Molecular Mass: 251.64424
• Monoisotopic Mass: 250.96552098
• SMILES: c1(cc(c(cc1)S(=O)(=O)Cl)OC)[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO5S/c1-14-6-4-5(9(10)11)2-3-7(6)15(8,12)13/h2-4H,1H3
• InChIKey: QECYXMKYZQXEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxy-4-nitrobenzenesulfonyl chloride
• Synonyms: 2-Methoxy-4-nitrobenzenesulfonyl chloride; 2-Methoxy-4-nitrobenzenesulfonyl chloride; 2-(Chlorosulphonyl)-5-nitroanisole; 4-(Chlorosulphonyl)-3-methoxynitrobenzene; 2-Methoxy-4-nitrobenzenesulphonyl chloride 98%; 2-甲氧基-4-硝基苯磺酰氯

Database IDs

• CAS Number: 21320-91-2
• MDL Number: MFCD03094697
• Beilstein Number: 2136023
• PubChem SID: 24879505; 160985696
• PubChem CID: 309458

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7018617
• LogD (pH = 7.4): 1.7018617
• Log P: 1.7018617
• Molar Refractivity: 53.0359 cm^3
• Polarizability: 21.024427 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C; 90-95 °C(lit.); 93-98°C; 96-98°C; 96-99°C
• Hydrophobicity(logP): 0.132

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT, MOISTURE SENSITIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• 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 1759 8/PG 2

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: CH3OC6H3(NO2)SO2Cl

DETAILS

Sigma Aldrich - 555932

Packaging
5 g in glass bottle