1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid

HCID 2807771

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Basic information

CAS: 119083-00-0
Standard SMILES: Cn1ncc(C(=O)O)c1C(F)(F)F
InChIKey: VAKOSNKAXYJZRG-UHFFFAOYSA-N
Molecular formula: C6H5F3N2O2
Average molar mass: 194.11 g/mol
Monoisotopic mass: 194.03031189

Names & identifiers

Preferred name: 1-Methyl-5-(trifluoromethyl)pyrazole-4-carboxylic Acid
IUPAC: 1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
English name: 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
Molecular formula: C6H5F3N2O2
Molecular weight: 194.11

Names & synonyms

1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylic acidRefChem:434466824-664-31-methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-0MFCD041101821H-Pyrazole-4-carboxylic acid, 1-methyl-5-(trifluoromethyl)-Maybridge4_000816VAKOSNKAXYJZRG-UHFFFAOYSA-N1-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acidSCHEMBL1196081DTXSID10384560

Show more names

BUTTPARK 99\18-231-Methyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ,97%

HMS1523F02SBB091682STL411793AKOS009227602SB13873IDI1_031398AC-27614DS-14837

Database identifiers

CAS: 119083-00-0
PubChem CID: 2807771
DTXSID: DTXSID10384560
EC Number: 824-664-3

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 121 to · 121.0 to 125.0 °C
Boiling point: 285.6 · 285.6±40.0 °C(Predicted)
Density: 1.56 · 1.56±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.93 · 2.93±0.36(Predicted)
color: White to Light yellow
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
HS Code: 29331990 · 29331990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.