5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid

HCID 2779652

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Basic information

CAS: 27006-82-2
Standard SMILES: Cc1nn(C)c(Cl)c1C(=O)O
InChIKey: RRWQERXMLIEDKJ-UHFFFAOYSA-N
Molecular formula: C6H7ClN2O2
Average molar mass: 174.58 g/mol
Monoisotopic mass: 174.01960514

Names & identifiers

Preferred name: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
IUPAC: 5-chloro-1,3-dimethylpyrazole-4-carboxylic acid
English name: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid
Molecular formula: C6H7ClN2O2
Molecular weight: 174.59

Names & synonyms

5-Chloro-1,3-dimethyl-1H-pyrazole-4-carboxylic acid27006-82-2DTXSID80381485RefChem:302173DTXCID00332510619-539-35-chloro-1,3-dimethylpyrazole-4-carboxylic acidMFCD002320435-chloro-1,3-dimethyl-pyrazole-4-carboxylic Acid1H-Pyrazole-4-carboxylic acid, 5-chloro-1,3-dimethyl-4-Carboxy-5-chloro-1,3-dimethyl-1H-pyrazoleAKOS PAO-0130

Show more names

5-chloro-1,3-dimethylpyrazole-4-carboxylicaci5-chloro-1,3-dimethylpyrazole-4-carboxylic acid - [AC78289]

SCHEMBL1335837RARECHEM AL BE 09445-CHLORO-1,3-DIMETHYL-4-PYRAZOLECARBOXYLIC ACIDRRWQERXMLIEDKJ-UHFFFAOYSA-NCBA00682SBB053203AKOS001321111AB05014

Database identifiers

CAS: 27006-82-2
PubChem CID: 2779652
DTXSID: DTXSID80381485
EC Number: 619-539-3
Nikkaji: J1.639.746F

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: 11
Formal charge: 0
Complexity: 176

Physicochemical properties

Melting point: 195 °C · 195 °C
Boiling point: 316.1 · 316.1±37.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
pka: 2.41 · 2.41±0.34(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280-P302+P352-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090

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)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.