4-Chloro-3-methyl-1H-pyrazole-5-carboxylic acid

HCID 17688981CAS 29400-84-8

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1[nH]nc(C(=O)O)c1Cl
InChIKey: FWSYEYQXPSSQMV-UHFFFAOYSA-N
Molecular formula: C5H5ClN2O2
Average molar mass: 160.56 g/mol
Monoisotopic mass: 160.0039551

Names & identifiers

Preferred name: 4-Chloro-3-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-chloro-5-methyl-1H-pyrazole-3-carboxylic acid
English name: 4-chloro-3-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)
Molecular formula: C5H5ClN2O2
Molecular weight: 160.56

Names & synonyms

29400-84-84-Chloro-3-methyl-1H-pyrazole-5-carboxylic acidRefChem:521337801-868-04-chloro-5-methyl-1H-pyrazole-3-carboxylic acidMFCD16556153CHEMBL3930621H-pyrazole-3-carboxylic acid, 4-chloro-5-methyl-SCHEMBL948870SCHEMBL14879418FWSYEYQXPSSQMV-UHFFFAOYSA-NALBB-027971

Show more names

MFCD160444424-chloro-3-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)

BBL013035BDBM50220851SBB082382STL163888AKOS005141763AKOS005716261RS-0355SY335636

Database identifiers

CAS: 29400-84-8
PubChem CID: 17688981
ChEMBL: CHEMBL393062
EC Number: 801-868-0

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 66 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 153

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

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, 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)

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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501