trimethyl-1H-pyrazole-4-carbonyl chloride

HCID 13637622

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Basic information

CAS: 98298-63-6
Standard SMILES: Cc1nn(C)c(C)c1C(=O)Cl
InChIKey: UFNVZQRBSDFSPY-UHFFFAOYSA-N
Molecular formula: C7H9ClN2O
Average molar mass: 172.61 g/mol
Monoisotopic mass: 172.04034059

Names & identifiers

Preferred name: trimethyl-1H-pyrazole-4-carbonyl chloride
IUPAC: 1,3,5-trimethylpyrazole-4-carbonyl chloride
English name: 1H-Pyrazole-4-carbonyl chloride, 1,3,5-trimethyl- (9CI)
Molecular formula: C7H9ClN2O
Molecular weight: 172.61

Names & synonyms

trimethyl-1H-pyrazole-4-carbonyl chlorideRefChem:899789991-757-498298-63-61,3,5-trimethyl-1H-pyrazole-4-carbonyl chloride1,3,5-Trimethylpyrazole-4-carbonyl chlorideMFCD034215891H-Pyrazole-4-carbonylchloride, 1,3,5-trimethyl-1H-Pyrazole-4-carbonyl chloride, 1,3,5-trimethyl-R7232SCHEMBL4205499DTXSID50545618

Show more names

1,35-trimethylpyrazole-4-carbonyl chloride1,3,5-trimethylpyrazole-4-carboxylic acid chloride1H-Pyrazole-4-carbonyl chloride, 1,3,5-trimethyl- (9CI)

UFNVZQRBSDFSPY-UHFFFAOYSA-NALBB-009202STK505739AKOS005171987AS-9574DA-00065FT119258EN300-228574

Database identifiers

CAS: 98298-63-6
PubChem CID: 13637622
DTXSID: DTXSID50545618
EC Number: 991-757-4

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 67 · 67-68 °C
Boiling point: 140 · 140-150 °C(Press: 12 Torr)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
pka: 0.37 · 0.37±0.10(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P308+P313
HS Code: 2933119000 · 2933119000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, 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.