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

HCID 820565CAS 26308-42-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCc1cc(C(=O)O)n(C)n1
InChIKey: AYPCLZDGADHRDL-UHFFFAOYSA-N
Molecular formula: C7H10N2O2
Average molar mass: 154.17 g/mol
Monoisotopic mass: 154.07422757

Names & identifiers

Preferred name: 3-ethyl-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 3-ethyl-1-methylpyrazole-5-carboxylic acid
English name: 3-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
Molecular formula: C7H10N2O2
Molecular weight: 154.17

Names & synonyms

26308-42-93-Ethyl-1-Methyl-1H-Pyrazole-5-Carboxylic AcidRefChem:501281821-599-25-Ethyl-2-methyl-2H-pyrazole-3-carboxylic acid1H-Pyrazole-5-carboxylic acid, 3-ethyl-1-methyl-3-ethyl-1-methylpyrazole-5-carboxylic acid5-ethyl-2-methylpyrazole-3-carboxylic acidMFCD03086079SB36277SY192490CS-0096252

Show more names

AKOS PAO-0874CHEMBRDG-BB 4402465TIMTEC-BB SBB010349ASINEX-REAG BAS 077512055-ethyl-2-methyl-3-pyrazolecarboxylic acid5-ethyl-2-methyl-pyrazole-3-carboxylic acid

5-ethyl-AM807133Sildenafil Impurity 227SCHEMBL3435033-ETHYL-1-METHYL-1H-PYRAZOLE-5-CARBOXYLICACIDDTXSID001381536HMS1699A08ALBB-014915

Database identifiers

CAS: 26308-42-9
PubChem CID: 820565
DTXSID: DTXSID001381536
EC Number: 821-599-2

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 161

Physicochemical properties

Boiling point: 320.8 · 320.8±30.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.11 · 3.11±0.25(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H302-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
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

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