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Flutriafol(CAS No. 76674-21-0)

Flutriafol C16H13F2N3O (cas 76674-21-0) Molecular Structure

76674-21-0 Structure

Identification and Related Records

【Name】
Flutriafol
【Iupac name】
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
【CAS Registry number】
76674-21-0
【Synonyms】
1H-1,2,4-Triazole-1-ethanol, alpha-(2-fluorophenyl)-alpha-(4-fluorophenyl)-
Flutriafol [BSI:ISO]
R 152450
(RS)-2,4-Difluoro-alpha-(1H-1,2,4-triazol-1-ylmethyl)benzhydryl alcohol
Flutriafol Tech
alpha-(2-Fluorophenyl)-alpha-(4-fluorophenyl)-1H-1,2,4-triazole-1-ethanol
1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
Impact (pesticide)
1H-1,2,4-Triazole-1-ethanol,R-(2-fluorophenyl)- R-(4-fluorophenyl)-
PP 450
【Molecular Formula】
C16H13F2N3O (Products with the same molecular formula)
【Molecular Weight】
301.29
【Inchi】
InChI=1/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
【InChIKey】
JWUCHKBSVLQQCO-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
【MOL File】
76674-21-0.mol

Chemical and Physical Properties

【Appearance】
solid
【Density】
1.29 g/cm3
【Melting Point】
130oC
【Boiling Point】
506.5 oC at 760 mmHg
【Refractive Index】
1.6
【Flash Point】
260.1 oC
【Water】
slight Stability Stable. Incompatible with strong oxidizing agents. Toxicology Harmful if swallowed.Skin, eye and respiratory irritant. Toxicity data (The meani
【Solubilities】
slight

【Stability】
Stable. Incompatible with strong oxidizing agents.
【Storage temp】
0-6°C
【Computed Properties】
Molecular Weight:301.290726 [g/mol]
Molecular Formula:C16H13F2N3O
XLogP3:2.3
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:4
Exact Mass:301.102668
MonoIsotopic Mass:301.102668
Topological Polar Surface Area:50.9
Heavy Atom Count:22
Formal Charge:0
Complexity:365
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:76

Safety and Handling

【Hazard Codes】
Xn:Harmful
【Risk Statements】
R22
【Safety Statements 】
S22;S24/25
【Safety】

Hazard Codes:?HarmfulXn,FlammableF
Risk Statements: 36-20/21/22-11?
R36: Irritating to eyes.?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R11: Highly flammable.
Safety Statements: 22-24/25-36-26?
S22: Do not breathe dust.?
S24/25: Avoid contact with skin and eyes.?
S36: Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 1648 3/PG 2
RTECS: XZ4825000
A poison by ingestion. Moderately toxic by skin contact. When heated to decomposition it emits toxic vapors of NOx and F?

【Transport】
UN 1648 3/PG 2
【Report】

Reported in EPA TSCA Inventory.

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