CAS 5744-59-2 1,5-dimethyl-1H-pyrazole-3-carboxylic acid (HCID 587757)

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Basic information

CAS: 5744-59-2
Standard SMILES: Cc1cc(C(=O)O)nn1C
InChIKey: PXRXGHUTKHXUGF-UHFFFAOYSA-N
Molecular formula: C6H8N2O2
Average molar mass: 140.14 g/mol
Monoisotopic mass: 140.0585775

Names & identifiers

Preferred name: 1,5-dimethyl-1H-pyrazole-3-carboxylic acid
IUPAC: 1,5-dimethylpyrazole-3-carboxylic acid
English name: 1,5-DIMETHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID
Molecular formula: C6H8N2O2
Molecular weight: 140.14

Names & synonyms

1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-2DTXSID40343145RefChem:417262DTXCID00294225673-139-31,5-dimethylpyrazole-3-carboxylic acidMFCD000850401,5-DIMETHYL-1H-PYRAZOLE-3-CARBOXYLICACID1H-Pyrazole-3-carboxylic acid, 1,5-dimethyl-STK260849AKOS000266514

Show more names

AKOS PAO-0685BUTTPARK 37\06-98TIMTEC-BB SBB0054241,5-dimethyl-3-pyrazolecarboxylic acid1H-Pyrazole-3-carboxylicacid, 1,5-dimethyl-1,5-Dimethyl-1H-pyrazole-3-carboxylicacid,98%1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 97%1,5-Dimethyl-1H-pyrazole-3-carboxylic acid ,99%

CS-W004978AB03175DS-2716PS-3235D57591,5-DIMETHYL-1H-PYRAZOLE-3-CARBOXYLICA831443SCHEMBL222289

Database identifiers

CAS: 5744-59-2
PubChem CID: 587757
DTXSID: DTXSID40343145
EC Number: 673-139-3

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 149

Physicochemical properties

Melting point: 170 · 170-176 °C
Boiling point: 302.4 · 302.4±22.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: Solid
pka: 4.12 · 4.12±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C6H8N2O2/c1-4-3-5(6(9)10)7-8(4)2/h3H,1-2H3,(H,9,10)
InChIKey: PXRXGHUTKHXUGF-UHFFFAOYSA-N
SMILES: N1(C)C(C)=CC(C(O)=O)=N1
CAS DataBase Reference: 5744 · 5744-59-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.6%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

wgk: 3
hs_code: 29331990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses1,5-Dimethyl-1H-pyrazole-3-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science related research.