2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene

• ChemBase ID: 157922
• Molecular Formular: C13H7F3N2O5
• Molecular Mass: 328.2002896
• Monoisotopic Mass: 328.03070599
• SMILES: c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Oc1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H
• InChIKey: HHMCAJWVGYGUEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-(4-nitrophenoxy)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: fluorodifen
• Synonyms: Fluorodifen; 三氟硝草醚

Database IDs

• CAS Number: 15457-05-3
• EC Number: 239-474-0
• MDL Number: MFCD00055532
• Beilstein Number: 2018474
• PubChem SID: 24869018; 162252058
• PubChem CID: 27295

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.23135
• LogD (pH = 7.4): 4.23135
• Log P: 4.23135
• Molar Refractivity: 72.9219 cm^3
• Polarizability: 25.845259 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KO2750000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H7F3N2O5

DETAILS

Sigma Aldrich - 45506

Legal Information
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