2-(3-Bromo-1H-1,2,4-triazol-1-yl)propan-1-ol - CAS 2226034-18-8

Catalog:	BB051578
Product Name:	2-(3-Bromo-1H-1,2,4-triazol-1-yl)propan-1-ol
CAS:	2226034-18-8
Synonyms:	1H-1,2,4-Triazole-1-ethanol, 3-bromo-β-methyl-; 2-(3-Bromo-1H-1,2,4-triazol-1-yl)-1-propanol

Technical Data

Computed Properties

IUPAC Name:	2-(3-bromo-1,2,4-triazol-1-yl)propan-1-ol
Molecular Weight:	206.04
Molecular Formula:	C5H8BrN3O
Canonical SMILES:	CC(CO)N1C=NC(Br)=N1
InChI:	InChI=1S/C5H8BrN3O/c1-4(2-10)9-3-7-5(6)8-9/h3-4,10H,2H2,1H3
InChI Key:	NYAIRBFNUDEVBC-UHFFFAOYSA-N
Boiling Point:	349.2±44.0°C (Predicted)
Purity:	≥95%
Density:	1.81±0.1 g/cm3 (Predicted)

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Related Functional Groups

Alcohols and Derivatives

[108100-06-7]
(S)-1-(2-Methoxyphenyl)ethanol
[1946823-77-3]
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[2006278-33-5]
2-(6-Methoxy-2-naphthyl)-4-pentyn-2-ol
[6712-35-2]
2-Phenyl-4-pentyn-2-ol
[2892-51-5]
3,4-Dihydroxy-3-cyclobutene-1,2-dione
[155310-11-5]
3-Amino-2,2-difluoro-1-propanol

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[199114-62-0]
2-(Chloromethyl)-3-methylquinazolin-4(3H)-one
[1431966-58-3]
2,2-Difluoro-N-(2-morpholin-4-ylethyl)ethanamine dihydrochloride
[1431970-24-9]
2,2-Difluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]ethanamine hydrochloride
[1936054-65-7]
2,4-Dichloro-3,6-dimethylquinoline

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-80-7]
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823402-73-8]
Ethyl 4-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1798723-20-2]
2-(5-Bromo-1H-1,2,4-triazol-1-yl)butanoic acid

Complexity:	113
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.98507
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.98507
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.9
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7