tert-Butyl cyanoacetate - CAS 1116-98-9

Catalog:	BB002789
Product Name:	tert-Butyl cyanoacetate
CAS:	1116-98-9
Synonyms:	tert-butyl 2-cyanoacetate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl 2-cyanoacetate
Description:	tert-Butyl Cyanoacetate acts as a reagent in the synthesis of histone methyltransferase inhibitors that functions as anti-cancer agents in humans.
Molecular Weight:	141.17
Molecular Formula:	C7H11NO2
Canonical SMILES:	CC(C)(C)OC(=O)CC#N
InChI:	InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)4-5-8/h4H2,1-3H3
InChI Key:	BFNYNEMRWHFIMR-UHFFFAOYSA-N
Boiling Point:	107-108 ℃
Density:	0.988 g/cm³
MDL:	MFCD00001938
LogP:	1.24178

Publication Number	Title	Priority Date
CN-111682263-A	Application of nitrile compound in preparation of electrolyte for high-voltage battery system	20200509
CN-111682263-B	Application of nitrile compound in preparation of electrolyte for high-voltage battery system	20200509
CN-111606904-A	Azaindole compound and application thereof	20200407
CN-111606904-B	Azaindole compound and application thereof	20200407
WO-2021165834-A1	5-(3-(ethylsulfonyl)pyridin-2-yl)-pyrazolo[1,5-a]pyrimidine derivatives and related compounds as pesticide and insecticide agents for crop protection	20200218

PMID	Publication Date	Title	Journal
16178573	20050929	Synthesis of jenamidines A1/A2	Organic letters

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Related Functional Groups

Carbonyl Compounds

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	141.078978594
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	141.078978594
Rotatable Bond Count:	3
Topological Polar Surface Area:	50.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1