4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 673687CAS 75092-30-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cn1ncc(I)c1C(=O)O
InChIKey: SZRMOKQNOJYMNK-UHFFFAOYSA-N
Molecular formula: C5H5IN2O2
Average molar mass: 252.01 g/mol
Monoisotopic mass: 251.9395754

Names & identifiers

Preferred name: 4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-iodo-1-methylpyrazole-5-carboxylic acid
English name: 4-IODO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID
Molecular formula: C5H5IN2O2
Molecular weight: 252.01

Names & synonyms

4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid75092-30-7DTXSID60350098RefChem:293490DTXCID80301168640-130-04-iodo-1-methylpyrazole-5-carboxylic acid4-iodo-2-methylpyrazole-3-carboxylic acidMFCD004611214-Iodo-2-methyl-2H-pyrazole-3-carboxylic acid1h-pyrazole-5-carboxylic acid, 4-iodo-1-methyl-IFLab1_001913

Show more names

4-Iodo-1-methylpyrazole-5-carboxylicAcid>4-IODO-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID4-Iodo--1-methyl-1H-pyrazol-5-carboxylic acid4-Iodo-1-methyl-1H-pyrazole-5-carboxylicacid98%4-Iodo-1-methyl-1H-pyrazole-5-carboxylic acid 98%4-iodo-1-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)5-Carboxy-4-iodo-1-methyl-1H-pyrazole, 4-Iodo-2-methyl-2H-pyrazole-3-carboxylic acid

HMS1417G21AKOS000302042RS-0310SY033485I0786EN300-83506SR-01000407658-1Z275170124

Database identifiers

CAS: 75092-30-7
PubChem CID: 673687
DTXSID: DTXSID60350098
EC Number: 640-130-0
Nikkaji: J944.292H

Properties

Computed structural properties

XLogP: 0.7
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

Melting point: 242 °C · 242°C(lit.)
Boiling point: 362.2 · 362.2±27.0 °C(Predicted)
Density: 2.26 · 2.26±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder to crystal
pka: 1.76 · 1.76±0.37(Predicted)
color: White to Almost white
CAS DataBase Reference: 75092 · 75092-30-7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.