1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine

• ChemBase ID: 158164
• Molecular Formular: C11H13F3N4O4
• Molecular Mass: 322.2405296
• Monoisotopic Mass: 322.08888958
• SMILES: CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CC
• InChI: InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3
• InChIKey: OFDYMSKSGFSLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine
• IUPAC Traditional name: dinitramine
• Synonyms: 3-Diethylamino-2,4-dinitro-6-trifluoromethylaniline; Dinitramine; 3-二乙基氨基-2,4-二硝基-6-三氟甲基苯胺; 氨氟灵

Database IDs

• CAS Number: 29091-05-2
• EC Number: 249-419-2
• MDL Number: MFCD00144149
• Beilstein Number: 2822138
• PubChem SID: 24861146; 162252300
• PubChem CID: 34468

CALCULATED PROPERTIES

• Acid pKa: 12.330098
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3737962
• LogD (pH = 7.4): 3.3737917
• Log P: 3.3737965
• Molar Refractivity: 75.3073 cm^3
• Polarizability: 25.262949 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XS9990000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 21-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H13F3N4O4

DETAILS

Sigma Aldrich - 34333

Legal Information
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