3-Methylazetidine trifluoroacetic acid - CAS 1466515-56-9

Catalog:	BB054227
Product Name:	3-Methylazetidine trifluoroacetic acid
CAS:	1466515-56-9
Synonyms:	3-Methylazetidine trifluoroacetate (1:1); Acetic acid, 2,2,2-trifluoro-, compd. with 3-methylazetidine (1:1)

Technical Data

Safety and Hazards

Computed Properties

Related CAS:	35196-99-7 (free base)
IUPAC Name:	3-methylazetidine;2,2,2-trifluoroacetic acid
Molecular Weight:	185.14
Molecular Formula:	C4H9N.C2HF3O2
Canonical SMILES:	CC1CNC1.C(=O)(C(F)(F)F)O
InChI:	InChI=1S/C4H9N.C2HF3O2/c1-4-2-5-3-4;3-2(4,5)1(6)7/h4-5H,2-3H2,1H3;(H,6,7)
InChI Key:	LGMIWHJPUJYAST-UHFFFAOYSA-N
Purity:	≥95%

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Related Functional Groups

Azetidines

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[1629579-52-7]
Tert-butyl 3-cyano-3-((2,4-dimethoxybenzyl)amino)azetidine-1-carboxylate
[1228581-13-2]
Tert-butyl 3-cyano-3-(hydroxymethyl)azetidine-1-carboxylate
[1374653-62-9]
tert-butyl 3-(aminomethyl)-3-cyanoazetidine-1-carboxylate
[1251006-73-1]
tert-Butyl 3-(piperidin-3-yl)azetidine-1-carboxylate

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GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]; H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement:	P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.06636305
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	185.06636305
Rotatable Bond Count:	0
Topological Polar Surface Area:	49.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0