2-(3-Oxetanylidene)acetonitrile - CAS 1123787-67-6

Catalog:	BB002954
Product Name:	2-(3-Oxetanylidene)acetonitrile
CAS:	1123787-67-6
Synonyms:	2-(oxetan-3-ylidene)acetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(oxetan-3-ylidene)acetonitrile
Description:	2-(3-Oxetanylidene)acetonitrile (CAS# 1123787-67-6) is a useful research chemical.
Molecular Weight:	95.10
Molecular Formula:	C5H5NO
Canonical SMILES:	C1C(=CC#N)CO1
InChI:	InChI=1S/C5H5NO/c6-2-1-5-3-7-4-5/h1H,3-4H2
InChI Key:	DSKHBLMKLTZNRU-UHFFFAOYSA-N
Boiling Point:	216 °C at 760 mmHg
Purity:	97.0 %
Density:	1.309 g/cm³
Storage:	Inert atmosphere, 2-8 °C
LogP:	0.46658

Publication Number	Title	Priority Date
CN-112979655-A	Triazolopyridazine derivative, preparation method, pharmaceutical composition and application thereof	20191216
WO-2021121294-A1	Triazolopyridazine derivative, preparation method therefor, pharmaceutical composition thereof, and use thereof	20191216
KR-102112336-B1	Heterocyclic compound as a protein kinase inhibitor	20190812
KR-20190096917-A	Heterocylic compound as a protein kinase inhibitor	20190812
KR-20190064555-A	Heterocylic compound as a protein kinase inhibitor	20190531

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Related Functional Groups

Oxetane/Thietane

[1394319-79-9]
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3-(4-Bromophenyl)oxetane-3-carboxylic acid
[1393441-68-3]
tert-Butyl ((3-(hydroxymethyl)oxetan-3-yl)methyl)carbamate
[1193389-20-6]
oxalic acid; oxetan-3-amine
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2-(thietan-3-yl)ethan-1-amine

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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:	133
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	95.037113783
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	95.037113783
Rotatable Bond Count:	0
Topological Polar Surface Area:	33 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7