phenyl 5,6-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole-1-carboxylate

• ChemBase ID: 157758
• Molecular Formular: C15H7Cl2F3N2O2
• Molecular Mass: 375.1294896
• Monoisotopic Mass: 373.98366749
• SMILES: c1ccc(cc1)OC(=O)n1c2cc(c(cc2nc1C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1cc2nc(n(c2cc1Cl)C(=O)Oc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H7Cl2F3N2O2/c16-9-6-11-12(7-10(9)17)22(13(21-11)15(18,19)20)14(23)24-8-4-2-1-3-5-8/h1-7H
• InChIKey: ISVQSVPUDBVFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 5,6-dichloro-2-(trifluoromethyl)-1H-1,3-benzodiazole-1-carboxylate
• IUPAC Traditional name: fenazaflor
• Synonyms: Fenazaflor; 抗螨唑

Database IDs

• CAS Number: 14255-88-0
• EC Number: 238-134-9
• MDL Number: MFCD00055497
• Beilstein Number: 964952
• PubChem SID: 162251895
• PubChem CID: 26597

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3200445
• LogD (pH = 7.4): 5.3200455
• Log P: 5.3200455
• Molar Refractivity: 80.7005 cm^3
• Polarizability: 31.815289 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: DD6650000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H7Cl2F3N2O2

DETAILS

Sigma Aldrich - 36504

Legal Information
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