1-(2-chlorobenzenesulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

• ChemBase ID: 158220
• Molecular Formular: C12H12ClN5O4S
• Molecular Mass: 357.77278
• Monoisotopic Mass: 357.02985257
• SMILES: Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c1ccccc1Cl
• Canonical SMILES: COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)
• InChIKey: VJYIFXVZLXQVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
• IUPAC Traditional name: chlorsulfuron
• Synonyms: 1-(2-Chlorophenylsulfonyl)-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-urea; Chlorsulfuron; Chlorosulfuron; 1-(2-氯苯基磺酰)-3-(4-甲氧基-6-甲基-1,3,5-三嗪-2-基)-脲; 绿黄隆; 氯磺隆

Database IDs

• CAS Number: 64902-72-3
• EC Number: 265-268-5
• MDL Number: MFCD00128059
• Beilstein Number: 577255
• PubChem SID: 24899106; 24861132; 162252356
• PubChem CID: 47491

CALCULATED PROPERTIES

• Acid pKa: 3.4566214
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5966326
• LogD (pH = 7.4): 1.5577146
• Log P: 2.622033
• Molar Refractivity: 85.1616 cm^3
• Polarizability: 32.00337 Å^3
• Polar Surface Area: 123.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: YS6640000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C12H12ClN5O4S

DETAILS

Sigma Aldrich - 34322

Legal Information
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