5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid

HCID 698388

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Basic information

CAS: 10199-57-2
Standard SMILES: Cc1cc(C(=O)O)nn1-c1ccccc1
InChIKey: JAUNWUAOFPNAKK-UHFFFAOYSA-N
Molecular formula: C11H10N2O2
Average molar mass: 202.21 g/mol
Monoisotopic mass: 202.07422756

Names & identifiers

Preferred name: 5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid
IUPAC: 5-methyl-1-phenylpyrazole-3-carboxylic acid
English name: 5-METHYL-1-PHENYLPYRAZOLE-3-CARBOXYLIC ACID
Molecular formula: C11H10N2O2
Molecular weight: 202.21

Names & synonyms

5-methyl-1-phenyl-1H-pyrazole-3-carboxylic acid10199-57-2DTXSID80351360RefChem:303962DTXCID10302426674-729-35-methyl-1-phenylpyrazole-3-carboxylic acidMFCD001249101H-Pyrazole-3-carboxylic acid, 5-methyl-1-phenyl-Maybridge4_0029381H-Pyrazole-3-carboxylicacid, 5-methyl-1-phenyl-SCHEMBL1259296

Show more names

5-Methyl-1-phenyl-1H-pyrazol-3-carboxylic acid

CHEMBL3960344JAUNWUAOFPNAKK-UHFFFAOYSA-NHMS1529F12CCG-1656BBL012427EBC-70085SBB045236STK392496

Database identifiers

CAS: 10199-57-2
PubChem CID: 698388
DTXSID: DTXSID80351360
ChEMBL: CHEMBL3960344
EC Number: 674-729-3
Nikkaji: J2.562.795D

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 132 °C · 132°C
Boiling point: 385.4 · 385.4±22.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.99 · 3.99±0.10(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 5 · GHS05,GHS07,GHS08,GHS02
Signal word: Danger
Hazard statements: 302 · H302-H314-H371-H372-H351-H335-H225-H260
Precautionary statements: 501 · P501-P223-P260-P270-P202-P240-P231+P232-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P335+P334-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P402+P404-P403+P235-P405
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 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

Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08,GHS02
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H302-H314-H371-H372-H351-H335-H225-H260
Precautionary statements: P501-P223-P260-P270-P202-P240-P231+P232-P210-P233-P201-P243-P241-P242-P271-P264-P280-P370+P378-P335+P334-P308+P311-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P233-P402+P404-P403+P235-P405