N-(butan-2-yl)-4-tert-butyl-2,6-dinitroaniline

• ChemBase ID: 158379
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: CCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C
• InChI: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
• InChIKey: SPNQRCTZKIBOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-tert-butyl-2,6-dinitroaniline
• IUPAC Traditional name: butralin
• Synonyms: N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline; Butralin; N-仲丁基-4-叔丁基-2,6-二硝基苯胺; 仲丁灵

Database IDs

• CAS Number: 33629-47-9
• EC Number: 251-607-4
• MDL Number: MFCD00128046
• Beilstein Number: 2947948
• PubChem SID: 162252515; 24862501
• PubChem CID: 36565

CALCULATED PROPERTIES

• Acid pKa: 10.865657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.816952
• LogD (pH = 7.4): 4.816813
• Log P: 4.816954
• Molar Refractivity: 83.2585 cm^3
• Polarizability: 29.894932 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BW9500000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 63-22-36-50/53
• Safety Statements: 26-36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H341-H410
• GHS Precautionary statements: P273-P281-P305 + P351 + P338-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H21N3O4

DETAILS

Sigma Aldrich - 36528

Legal Information
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