CAS 217073-76-2 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (HCID 4270263)

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Basic information

CAS: 217073-76-2
Standard SMILES: Cc1c(C(=O)O)cnn1-c1ccc(F)cc1
InChIKey: KBQWFOMDKNVSAD-UHFFFAOYSA-N
Molecular formula: C11H9FN2O2
Average molar mass: 220.2 g/mol
Monoisotopic mass: 220.06480575

Names & identifiers

Preferred name: 1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
IUPAC: 1-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
English name: 1-(4-FLUOROPHENYL)-5-METHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Molecular formula: C11H9FN2O2
Molecular weight: 220.2

Names & synonyms

1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carboxylic acidDTXSID50401422RefChem:425591DTXCID40352277217073-76-21-(4-fluorophenyl)-5-methylpyrazole-4-carboxylic acidMFCD02677737SCHEMBL10742331H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-5-methyl-OSM-S-2421-(4-Fluoro-phenyl)-5-methyl-1H-pyrazole-4-carboxylic acidAMY7852

Show more names

BUTTPARK 97\18-49RARECHEM AL BE 1356SALOR-INT L317667-1EA4-Carboxy-1-(4-fluorophenyl)-5-methyl-1H-pyrazole, 1-(4-Carboxy-5-methyl-1H-pyrazol-1-yl)-4-fluorobenzene

KBQWFOMDKN1-(4-fluorophenyl)-5-methyl-pyrazole-4-carboxylic AcidKBQWFOMDKNVSAD-UHFFFAOYSA-N3-methylbenzothiophene-2-carbaldehydeBBL011170SBB079194AKOS000131854AS-5669

Database identifiers

CAS: 217073-76-2

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 267

Physicochemical properties

Melting point: 165 °C · 165 °C
Boiling point: 376.4 · 376.4±32.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 3.32 · 3.32±0.25(Predicted)
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Irritant
HS Code: 2933199090 · 2933199090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

hs_code: 2933199090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
Hazard statements: H302+H312+H332-H315-H319
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312