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

HCID 18970459CAS 173841-02-6

Substructure search Find similar structures

Basic information

Standard SMILES: Cn1nc(Cl)cc1C(=O)O
InChIKey: CSKGTUGORXMNNS-UHFFFAOYSA-N
Molecular formula: C5H5ClN2O2
Average molar mass: 160.56 g/mol
Monoisotopic mass: 160.00395508

Overview

induces systemic acquired resistance in tobacco; structure in first source

Names & identifiers

Preferred name: 3-chloro-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 3-chloro-1-methylpyrazole-5-carboxylic acid
English name: 3-Chloro-1-methyl-1H-pyrazole-5-carboxylic acid
Molecular formula: C5H5ClN2O2
Molecular weight: 160.56

Names & synonyms

3-CHLORO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID173841-02-6DTXSID90596987CMPA cpdRefChem:93367DTXCID00547748960-344-0MFCD196879141H-Pyrazole-5-carboxylic acid, 3-chloro-1-methyl-5-CHLORO-2-METHYLPYRAZOLE-3-CARBOXYLIC ACIDSCHEMBL1915166CHEMBL2269079

Show more names

5-Chloro-2-methyl-2H-pyrazole-3-carboxylic acid

5-Chloro-2-methyl-pyrazole-3-carboxylic acidAMY33715AKOS022185980PB35003AS-38352SY097823DB-3311313-chloro-1-methylpyrazole-5-carboxylic acid

Database identifiers

CAS: 173841-02-6
PubChem CID: 18970459
DTXSID: DTXSID90596987
ChEMBL: CHEMBL2269079
EC Number: 960-344-0
Nikkaji: J1.982.773I

Properties

Computed structural properties

XLogP: 1.1
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: 153

Physicochemical properties

storage temp.: 2 · 2-8°C
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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.