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Carbonyl Compounds
1-(2,2-Difluoroethyl)-4-iodo-1H-pyrazole-5-carboxylic acid

1-(2,2-Difluoroethyl)-4-iodo-1H-pyrazole-5-carboxylic acid - CAS 1787916-50-0

Catalog:	BB051481
Product Name:	1-(2,2-Difluoroethyl)-4-iodo-1H-pyrazole-5-carboxylic acid
CAS:	1787916-50-0
Synonyms:	1H-Pyrazole-5-carboxylic acid, 1-(2,2-difluoroethyl)-4-iodo-; 2-(2,2-Difluoro-ethyl)-4-iodo-2H-pyrazole-3-carboxylic acid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-(2,2-difluoroethyl)-4-iodopyrazole-3-carboxylic acid
Molecular Weight:	302.02
Molecular Formula:	C6H5F2IN2O2
Canonical SMILES:	C1=NN(C(=C1I)C(=O)O)CC(F)F
InChI:	InChI=1S/C6H5F2IN2O2/c7-4(8)2-11-5(6(12)13)3(9)1-10-11/h1,4H,2H2,(H,12,13)
InChI Key:	AWQLFQRJACUBJD-UHFFFAOYSA-N
Boiling Point:	376.5±42.0°C at 760 mmHg
Purity:	≥95%
Density:	2.3±0.1 g/cm3

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[253429-30-0]
1-Bromo-2-(2,2-diethoxyethoxy)-4-fluorobenzene

Halides

[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[4860-03-1]
1-Chlorohexadecane
[111-85-3]
1-Chlorooctane

Pyrazoles

[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1354706-05-0]
3-Bromo-1-ethyl-5-methyl-1H-pyrazole
[2171315-38-9]
3-Bromo-1-ethyl-5-nitro-1H-pyrazole
[158387-00-9]
3-Oxo-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanenitrile
[2696462-69-6]
4-(4-Aminopyrimidin-2-yl)-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; 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]
Precautionary Statement:	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
Signal Word:	Warning

Complexity:	205
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	301.93638
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	301.93638
Rotatable Bond Count:	3
Topological Polar Surface Area:	55.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5