N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline

• ChemBase ID: 157986
• Molecular Formular: C12H13ClF3N3O4
• Molecular Mass: 355.6975296
• Monoisotopic Mass: 355.05466825
• SMILES: CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl
• InChI: InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3
• InChIKey: MNFMIVVPXOGUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)-2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
• IUPAC Traditional name: fluchloralin
• Synonyms: Fluchloralin; 氟消草

Database IDs

• CAS Number: 33245-39-5
• EC Number: 251-426-0
• MDL Number: MFCD00078686
• Beilstein Number: 2778716
• PubChem SID: 24899075; 162252122; 24869006
• PubChem CID: 36392

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.382927
• LogD (pH = 7.4): 4.382927
• Log P: 4.382927
• Molar Refractivity: 79.7256 cm^3
• Polarizability: 27.822454 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XU5160000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Empirical Formula (Hill Notation): C12H13ClF3N3O4

DETAILS

Sigma Aldrich - 45500

Legal Information
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