3-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid - CAS 1399653-86-1

Catalog:	BB051524
Product Name:	3-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid
CAS:	1399653-86-1
Synonyms:	1H-Pyrazole-4-carboxylic acid, 3-bromo-1-methyl-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	3-bromo-1-methylpyrazole-4-carboxylic acid
Molecular Weight:	205.01
Molecular Formula:	C5H5BrN2O2
Canonical SMILES:	CN1C=C(C(=N1)Br)C(=O)O
InChI:	InChI=1S/C5H5BrN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10)
InChI Key:	LJOMSWUFAYFYEA-UHFFFAOYSA-N
Purity:	≥95%
Appearance:	White to Yellow Solid

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone 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
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[111-85-3]
1-Chlorooctane
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[2114-39-8]
2-Bromo-1-phenylpropane

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1158353-54-8]
(4-Pyrazol-1-ylphenyl)methanamine sulfuric acid
[1946823-77-3]
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1431965-90-0]
1-Cyclopentyl-5-methylpyrazol-3-amine hydrochloride
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole

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:	153
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.95344
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	203.95344
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8