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1H-Pyrazole-5-carboxamide, 1-(3-chloro-2-pyridinyl)-N-[2-fluoro-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(2,2,2-trifluoroethoxy)- structure
1H-Pyrazole-5-carboxamide, 1-(3-chloro-2-pyridinyl)-N-[2-fluoro-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(2,2,2-trifluoroethoxy)- structure

1H-Pyrazole-5-carboxamide, 1-(3-chloro-2-pyridinyl)-N-[2-fluoro-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(2,2,2-trifluoroethoxy)-

Iupac Name:1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CAS No.:119446-68-3
Molecular Weight:406.26300
1. Names and Identifiers
1.1 Name
1H-Pyrazole-5-carboxamide, 1-(3-chloro-2-pyridinyl)-N-[2-fluoro-6-[[(1-methylethyl)amino]carbonyl]phenyl]-3-(2,2,2-trifluoroethoxy)-
1.2 CAS No.
119446-68-3
1.3 CID
86173
1.4 Molecular Formula
C18H10Cl3F3N6O3 (isomer)
1.5 Inchi
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
1.6 InChkey
BQYJATMQXGBDHF-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
1.8 Isomers Smiles
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl
2. Properties
3.1 Melting point
76°C
3.1 Boiling point
638.5±55.0 °C(Predicted)
3.1 Refractive index
1.641
3.1 Vapour pressure
5.09E-12mmHg at 25°C
3.1 Precise Quality
405.06500
3.1 PSA
58.40000
3.1 logP
4.66550
3.1 pKa
10.25±0.70(Predicted)
3. Safety and Handling
4.1 Symbol
GHS07, GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
R22; R41; R43
4.1 Safety Statements
S26-S36/37/39
4.1 Hazard Declaration
H302 + H332-H410
4.1 RIDADR
UN 3077 9 / PGIII
4.1 Caution Statement
P273-P501
4.1 WGK Germany
3
4.1 RTECS
XZ4380000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:406.26300g/mol
  • Molecular Formula:C18H10Cl3F3N6O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:405.0646968
  • Monoisotopic Mass:405.0646968
  • Complexity:495
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:58.4
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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