1-(Difluoromethyl)-1H-pyrazole-3-carboxylic acid

HCID 3154178

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Basic information

CAS: 925179-02-8
Standard SMILES: O=C(O)c1ccn(C(F)F)n1
InChIKey: IUAGBSGAPCSVAE-UHFFFAOYSA-N
Molecular formula: C5H4F2N2O2
Average molar mass: 162.09 g/mol
Monoisotopic mass: 162.0240837

Names & identifiers

Preferred name: 1-(Difluoromethyl)-1H-pyrazole-3-carboxylic acid
IUPAC: 1-(difluoromethyl)pyrazole-3-carboxylic acid
English name: 1-Difluoromethyl-1 H-pyrazole-3-carboxylic acid
Molecular formula: C5H4F2N2O2
Molecular weight: 162.09

Names & synonyms

925179-02-81-(difluoromethyl)-1H-pyrazole-3-carboxylic acidRefChem:427645874-990-51-Difluoromethyl-1H-pyrazole-3-carboxylic acid1-(difluoromethyl)pyrazole-3-carboxylic acidMFCD03420211DTXSID70390041HMS1698I02STK313260AKOS000300353FS-1860

Show more names

AKOS B008977TIMTEC-BB SBB009288ART-CHEM-BB B008977ASINEX-REAG BAS 065026821H-Pyrazole-3-carboxylic acid, 1-(difluoromethyl)-1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid - [D87928]1-(difluoromethyl)-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)

SB85475CS-01051461-difluoromethyl-1 h-pyrazole-3-carboxylic acidZ11981624671-(difluoroFT-06776561-(difluoromethyl)-1H-pyrazole-3-carboxylicacidA909931

Database identifiers

CAS: 925179-02-8
PubChem CID: 3154178
DTXSID: DTXSID70390041
EC Number: 874-990-5

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 273.7 · 273.7±40.0 °C(Predicted)
Density: 1.61 · 1.61±0.1 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 3.69 · 3.69±0.10(Predicted)
form: Solid
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933199090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313