3-Cyclopentyl-3-oxopropanenitrile - CAS 95882-33-0

Catalog:	BB041867
Product Name:	3-Cyclopentyl-3-oxopropanenitrile
CAS:	95882-33-0
Synonyms:	3-cyclopentyl-3-oxopropanenitrile; 3-cyclopentyl-3-oxopropanenitrile

Technical Data

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Computed Properties

IUPAC Name:	3-cyclopentyl-3-oxopropanenitrile
Description:	3-Cyclopentyl-3-oxopropanenitrile (CAS# 95882-33-0) is a useful research chemical.
Molecular Weight:	137.18
Molecular Formula:	C8H11NO
Canonical SMILES:	C1CCC(C1)C(=O)CC#N
InChI:	InChI=1S/C8H11NO/c9-6-5-8(10)7-3-1-2-4-7/h7H,1-5H2
InChI Key:	FOCJXECLIBAZSA-UHFFFAOYSA-N
Boiling Point:	229.5 °C at 760 mmHg
Density:	1.056 g/cm³
Storage:	Inert atmosphere, Store in freezer, under -20 °C
LogP:	1.65938

Publication Number	Title	Priority Date
CN-112852768-A	Carbonyl reductase mutant and application thereof	20200807
CN-112852768-B	Carbonyl reductase mutant and application thereof	20200807
WO-2020172258-A1	Modulators of myc family proto-oncogene protein	20190219
CN-107674026-B	Preparation method of ruxolitinib intermediate (3R) -3- (4-bromo-1H-pyrazol-1-yl) -cyclopentyl propionitrile	20171103
AU-2018349293-A1	Novel phenylpyridine derivative and pharmaceutical composition comprising the same	20171011

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	137.084063974
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	137.084063974
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4