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

• ChemBase ID: 157810
• Molecular Formular: C13H17F3N4O4
• Molecular Mass: 350.2936896
• Monoisotopic Mass: 350.1201897
• SMILES: CCCN(CCC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC
• InChI: InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3
• InChIKey: RSVPPPHXAASNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitro-1-N,1-N-dipropyl-4-(trifluoromethyl)benzene-1,3-diamine
• IUPAC Traditional name: prodiamine
• Synonyms: Prodiamine solution; 氨基丙氟灵 溶液

Database IDs

• CAS Number: 29091-21-2
• EC Number: 203-806-2
• MDL Number: MFCD00274604
• Beilstein Number: 2494213
• PubChem SID: 162251947
• PubChem CID: 34469

CALCULATED PROPERTIES

• Molar Refractivity: 84.3553 cm^3
• Polarizability: 28.837784 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.329623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.418841
• LogD (pH = 7.4): 4.4188366
• Log P: 4.4188414

PROPERTIES

Physical Property

• Flash Point: -.4 °F; -18 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1145
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-25-33-60-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-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 1145 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 10 μg/mL in cyclohexane
• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 46454

Legal Information
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