4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide

• ChemBase ID: 130316
• Molecular Formular: C12H18N4O6S
• Molecular Mass: 346.35952
• Monoisotopic Mass: 346.09470532
• SMILES: CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC
• InChI: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
• InChIKey: UNAHYJYOSSSJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dipropylamino)-3,5-dinitrobenzene-1-sulfonamide
• IUPAC Traditional name: oryzalin
• Synonyms: Oryzalin; Oryzalin; 氨磺乐灵

Database IDs

• CAS Number: 19044-88-3
• EC Number: 242-777-0
• MDL Number: MFCD00078725
• Beilstein Number: 2177305
• PubChem SID: 24899223; 162224595; 24862262
• PubChem CID: 29393
• KEGG ID: C18877
• Wikipedia Title: Oryzalin

CALCULATED PROPERTIES

• Acid pKa: 9.904349
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3259344
• LogD (pH = 7.4): 2.324747
• Log P: 2.3259494
• Molar Refractivity: 85.8391 cm^3
• Polarizability: 31.749483 Å^3
• Polar Surface Area: 155.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: WO9350000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C12H18N4O6S

DETAILS

Sigma Aldrich - 36182

Legal Information
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