CAS 13745-58-9 1,4-dimethyl-1H-pyrazole-5-carboxylic acid (HCID 643150)

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Basic information

CAS: 13745-58-9
Standard SMILES: Cc1cnn(C)c1C(=O)O
InChIKey: FYWSABALQBFSCW-UHFFFAOYSA-N
Molecular formula: C6H8N2O2
Average molar mass: 140.14 g/mol
Monoisotopic mass: 140.0585775

Names & identifiers

Preferred name: 1,4-dimethyl-1H-pyrazole-5-carboxylic acid
IUPAC: 1,4-dimethylpyrazole-5-carboxylic acid
English name: 2,4-DiMethyl-2H-pyrazole-3-carboxylic acid
Molecular formula: C6H8N2O2
Molecular weight: 140.14

Names & synonyms

1,4-dimethyl-1H-pyrazole-5-carboxylic acid13745-58-91H-pyrazole-5-carboxylic acid, 1,4-dimethyl-DTXSID90349117RefChem:73295DTXCID10300189820-424-7InChI=1/C6H8N2O2/c1-4-3-7-8(2)5(4)6(9)10/h3H,1-2H3,(H,9,102,4-Dimethyl-2H-pyrazole-3-carboxylic acid2,4-dimethylpyrazole-3-carboxylic acidMFCD19228349SCHEMBL2212203

Show more names

1,4-Dimethyl-1H-pyrazole-5-carboxylic acid - [D94565]

FYWSABALQBFSCW-UHFFFAOYSA-NNAA74558STL415407AKOS006377448SB331941,4-dimethyl-5-pyrazole carboxylic acidSY0431811,4-Dimethyl-1H-pyrazol-5-carboxylic acid

Database identifiers

CAS: 13745-58-9
PubChem CID: 643150
DTXSID: DTXSID90349117
EC Number: 820-424-7

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: 171 °C · 171 °C(Solv: water (7732-18-5))
Boiling point: 305.4 · 305.4±22.0 °C(Predicted)
Density: 1.28 · 1.28±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.69 · 0.69±0.50(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.