[1-(4-chlorophenyl)-2,2,2-trifluoroethylidene](1,3-dioxolan-2-ylmethoxy)amine

• ChemBase ID: 157873
• Molecular Formular: C12H11ClF3NO3
• Molecular Mass: 309.6688496
• Monoisotopic Mass: 309.03795556
• SMILES: c1cc(ccc1/C(=N/OCC1OCCO1)/C(F)(F)F)Cl
• Canonical SMILES: FC(/C(=N\OCC1OCCO1)/c1ccc(cc1)Cl)(F)F
• InChI: InChI=1S/C12H11ClF3NO3/c13-9-3-1-8(2-4-9)11(12(14,15)16)17-20-7-10-18-5-6-19-10/h1-4,10H,5-7H2
• InChIKey: UKSLKNUCVPZQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-2,2,2-trifluoroethylidene](1,3-dioxolan-2-ylmethoxy)amine
• IUPAC Traditional name: [1-(4-chlorophenyl)-2,2,2-trifluoroethylidene](1,3-dioxolan-2-ylmethoxy)amine
• Synonyms: Fluxofenim; 氟草肟

Database IDs

• CAS Number: 88485-37-4
• MDL Number: MFCD01727555
• PubChem SID: 24861213; 162252009
• PubChem CID: 6538241

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7151089
• LogD (pH = 7.4): 3.7151093
• Log P: 3.7151093
• Molar Refractivity: 65.4354 cm^3
• Polarizability: 24.882763 Å^3
• Polar Surface Area: 40.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: KM5638200
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 21/22-38-50/53
• Safety Statements: 36/37/39-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H330-H400
• GHS Precautionary statements: P260-P273-P280-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H11ClF3NO3

DETAILS

Sigma Aldrich - 34387

Legal Information
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