N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline

• ChemBase ID: 158016
• Molecular Formular: C16H12ClF4N3O4
• Molecular Mass: 421.7307928
• Monoisotopic Mass: 421.04524644
• SMILES: CCN(Cc1c(cccc1Cl)F)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3
• InChIKey: PWNAWOCHVWERAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: flumetralin
• Synonyms: Flumetralin; 氟节胺

Database IDs

• CAS Number: 62924-70-3
• MDL Number: MFCD00078695
• Beilstein Number: 2956801
• PubChem SID: 24898934; 24869008; 162252152
• PubChem CID: 62210

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6671343
• LogD (pH = 7.4): 5.6671343
• Log P: 5.6671343
• Molar Refractivity: 95.4921 cm^3
• Polarizability: 33.449955 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: DA4391600
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 1090; 3077
• German water hazard class: 2
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-36-66-67; 36/38-43-50/53
• Safety Statements: 36/37-60-61; 9-16-26
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1090 3/PG 2; UN 3077 9/PG 3

Product Information

• Concentration: 100 μg/mL in acetone
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1 mL
• Empirical Formula (Hill Notation): C16H12ClF4N3O4

DETAILS

Sigma Aldrich - 45501

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH