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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

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene
[111-85-3]
1-Chlorooctane
[452-76-6]
2,4-Difluorotoluene
[73084-03-4]
2,4-di-tert-butyl-6-chloro-1,3,5-triazine

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1250876-38-0]
1-Cyclopentyl-1H-pyrazole-3,5-diamine
[1082066-00-9]
1-Cyclopropyl-1H-pyrazole-4-carbaldehyde
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride

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