2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid

HCID 596118CAS 345637-71-0

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C(F)(F)F)nn1CC(=O)O
InChIKey: RBHQAIFXLJIFFM-UHFFFAOYSA-N
Molecular formula: C7H7F3N2O2
Average molar mass: 208.14 g/mol
Monoisotopic mass: 208.04596212

Names & identifiers

Preferred name: 2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
IUPAC: 2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
English name: (5-METHYL-3-TRIFLUOROMETHYL-PYRAZOL-1-YL)-ACETIC ACID
Molecular formula: C7H7F3N2O2
Molecular weight: 208.14

Names & synonyms

2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid2-[5-Methyl-3-(Trifluoromethyl)-1H-Pyrazol-1-Yl]Acetic Acid(5-methyl-3-trifluoromethylpyrazol-1-yl)acetic acidRefChem:458946673-159-2345637-71-0(5-Methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acidMFCD00297315[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid2-(3-(Trifluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acidHMS1513C18

Show more names

AKOS B000157AKOS PAO-0934ART-CHEM-BB B000157443-TrifluoroMethyl-5-Methyl-1-pyrazole Acetic acid5-Methyl-3-(trifluoroMethyl)-1H-pyrazol-1-acetic acidAcetic acid, 2-(3-trifluoromethyl-5-methyl-1-pyrazolyl)-

1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-2-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)aceticacidEN300-834772-[5-Methyl-3-(trifluoromethyl)-1-pyrazolyl]acetic Acid2-[5-methyl-3-(trifluoromethyl)pyrazolyl]acetic acid2-[3-(Trifluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetic acid2-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic Acid; 2-[5-Methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic Acid; 5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-acetic Acid; IN-WR 791; [5-Methyl-3-[trifluoromethyl]-1H-pyrazol-1-yl]acetic Acid[5-Methyl-3-(triflu

Database identifiers

CAS: 345637-71-0
PubChem CID: 596118
DTXSID: DTXSID90344349
EC Number: 673-159-2
Nikkaji: J3.282.023I

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 231

Physicochemical properties

Boiling point: 292.5 · 292.5±40.0℃ (760 Torr)
Density: 1.48 · 1.48±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 130.7 · 130.7±27.3℃
storage temp.: 2 · 2-8°C
solubility: Methanol (Slightly)
form: crystalline solid
color: White to off-white
InChI: InChI=1S/C7H7F3N2O2/c1-4-2-5(7(8,9)10)11-12(4)3-6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKey: RBHQAIFXLJIFFM-UHFFFAOYSA-N
SMILES: N1(CC(O)=O)C(C)=CC(C(F)(F)F)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.