2,6-dinitro-4-(propan-2-yl)-N,N-dipropylaniline

• ChemBase ID: 157795
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-])CCC
• InChI: InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3
• InChIKey: NEKOXWSIMFDGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitro-4-(propan-2-yl)-N,N-dipropylaniline
• IUPAC Traditional name: isopropalin
• Synonyms: 4-Isopropyl-2,6-dinitro-N,N-dipropylaniline; Isopropalin; 4-异丙基-2,6-二硝基-N,N-二丙基苯胺; 异乐灵

Database IDs

• CAS Number: 33820-53-0
• EC Number: 251-690-7
• MDL Number: MFCD00055306
• Beilstein Number: 2762577
• PubChem SID: 162251932
• PubChem CID: 36606

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.964927
• LogD (pH = 7.4): 4.9649277
• Log P: 4.9649277
• Molar Refractivity: 87.872 cm^3
• Polarizability: 31.726336 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C

Safety Information

• RTECS: BX9286000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C15H23N3O4

DETAILS

Sigma Aldrich - 36505

Legal Information
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