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

HCID 45082184CAS 126674-95-1

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(C(=O)O)n(C)n1
InChIKey: SFSQKEJNNYYLKZ-UHFFFAOYSA-N
Molecular formula: C6H8N2O3
Average molar mass: 156.14 g/mol
Monoisotopic mass: 156.05349212

Names & identifiers

Preferred name: 3-Methoxy-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 3-methoxy-1-methylpyrazole-5-carboxylic acid
English name: 1H-Pyrazole-5-carboxylicacid,3-methoxy-1-methyl-(9CI)
Molecular formula: C6H8N2O3
Molecular weight: 156.14

Names & synonyms

126674-95-13-Methoxy-1-methyl-1H-pyrazole-5-carboxylic acidDTXSID30665161RefChem:280312DTXCID40615910865-834-75-methoxy-2-methylpyrazole-3-carboxylic acid1H-PYRAZOLE-5-CARBOXYLIC ACID, 3-METHOXY-1-METHYL-MFCD131750031H-Pyrazole-5-carboxylicacid,3-methoxy-1-methyl-(9CI)SCHEMBL2516746SFSQKEJNNYYLKZ-UHFFFAOYSA-N

Show more names

1-Methyl-3-methoxypyrazole-5-carboxylic acid

AKOS016015110AS-68524SY335962DB-348358CS-00439375-methoxy-2-methyl-pyrazole-3-carboxylic acidO110263-Methoxy-1-methyl-1H-pyrazole-5-carboxylicacid

Database identifiers

CAS: 126674-95-1
PubChem CID: 45082184
DTXSID: DTXSID30665161
EC Number: 865-834-7

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 64.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Boiling point: 343.4 · 343.4±22.0 °C(Predicted)
Density: 1.35 · 1.35±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.9 · 2.90±0.25(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H319-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H319-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362