[3-(4-chlorophenyl)-5-isoxazolyl]methanamine - CAS 66046-42-2

Catalog:	BB053583
Product Name:	[3-(4-chlorophenyl)-5-isoxazolyl]methanamine
CAS:	66046-42-2
Synonyms:	(3-(4-Chlorophenyl)isoxazol-5-yl)methanamine; [3-(4-chlorophenyl)isoxazol-5-yl]methylamine; {[3-(4-chlorophenyl)isoxazol-5-yl]methyl}amine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methanamine
Molecular Weight:	208.64
Molecular Formula:	C10H9ClN2O
Canonical SMILES:	C1=CC(=CC=C1C2=NOC(=C2)CN)Cl
InChI:	InChI=1S/C10H9ClN2O/c11-8-3-1-7(2-4-8)10-5-9(6-12)14-13-10/h1-5H,6,12H2
InChI Key:	TWDAWKIAUQCSLF-UHFFFAOYSA-N
Boiling Point:	369.4±32.0 °C at 760 mmHg
Purity:	95%
Density:	1.3±0.1 g/cm3

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Related Functional Groups

Amines and Anilines

[1550-50-1]
1,1,2,2-Tetrafluoro-N,N-dimethylethanamine
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[932890-93-2]
1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine
[1824357-78-9]
2-(1-Benzyl-3-pyrazolyl)ethylamine
[42150-24-3]
2-(4-Pyrazolyl)ethylamine
[151585-93-2]
2-Amino-6-fluorobenzaldehyde

Halides

[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[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

Isoxazoles

[883541-40-0]
3-(3-Fluorophenyl)isoxazole-5-carboxylic acid
[473253-40-6]
3-(4-Methoxyphenyl)-4,5-dihydroisoxazole-5-carboxylic acid
[1039833-39-0]
3-Cyclobutylisoxazol-5-amine
[40279-32-1]
Ethyl 2-(methylthio)-1,3-thiazole-4-carboxylate
[383146-88-1]
Ethyl 4-methyl-2-(pyridin-2-yl)thiazole-5-carboxylate
[81282-12-4]
Ethyl 5-(4-chlorophenyl)isoxazole-3-carboxylate

GHS Hazard Statement:	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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	183
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.0403406
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	208.0403406
Rotatable Bond Count:	2
Topological Polar Surface Area:	52
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6