N-(2-Butynyl)phthalimide - CAS 113439-83-1

Name: N-(2-Butynyl)phthalimide
Brand: BOC Sciences
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Catalog:	BB003177
Product Name:	N-(2-Butynyl)phthalimide
CAS:	113439-83-1
Synonyms:	2-but-2-ynylisoindole-1,3-dione

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Computed Properties

IUPAC Name:	2-but-2-ynylisoindole-1,3-dione
Description:	N-(2-Butynyl)phthalimide (CAS# 113439-83-1 ) is a useful research chemical.
Molecular Weight:	199.21
Molecular Formula:	C12H9NO2
Canonical SMILES:	CC#CCN1C(=O)C2=CC=CC=C2C1=O
InChI:	InChI=1S/C12H9NO2/c1-2-3-8-13-11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,8H2,1H3
InChI Key:	COPWPECHFWIYSP-UHFFFAOYSA-N
Melting Point:	217-218 °C
Purity:	95 %
Appearance:	White to brown crystal to powder
MDL:	MFCD00160830
LogP:	1.24380

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]C6H2Cl2O4
Chloranilic acid
[17746-05-3]C11H21ClO
Undecanoyl chloride
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[35153-16-3]C16H30O2
(Z)-10-Tetradecenyl Acetate

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-10486148-B2	Ni(0) catalysts	20150930
US-2018264448-A1	Ni(0) catalysts	20150930
WO-2017059181-A1	Ni(0) catalysts	20150930
US-2014065070-A1	Methods of preparing triazole-containing radioiodinated compounds	20120828
US-2012225866-A1	Nitrogen-containing compounds and pharmaceutical compositions thereof for the treatment of atrial fibrillation	20090821

Complexity:	336
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.063328530
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9