4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene

• ChemBase ID: 158188
• Molecular Formular: C15H11ClF3NO4
• Molecular Mass: 361.7003496
• Monoisotopic Mass: 361.03287018
• SMILES: CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• Canonical SMILES: CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
• InChIKey: OQMBBFQZGJFLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethoxy-1-nitrobenzene
• IUPAC Traditional name: oxyfluorfen
• Synonyms: Oxyfluorfen; 乙氧氟草醚

Database IDs

• CAS Number: 42874-03-3
• EC Number: 255-983-0
• MDL Number: MFCD00072435
• Beilstein Number: 2065259
• PubChem SID: 162252324; 24861732
• PubChem CID: 39327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0945473
• LogD (pH = 7.4): 5.0945473
• Log P: 5.0945473
• Molar Refractivity: 81.6138 cm^3
• Polarizability: 30.10062 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: KN6900000
• 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: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H11ClF3NO4

DETAILS

Sigma Aldrich - 35031

Legal Information
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