3-(Benzylamino)propionitrile - CAS 706-03-6

Catalog:	BB034191
Product Name:	3-(Benzylamino)propionitrile
CAS:	706-03-6
Synonyms:	3-(benzylamino)propanenitrile

Technical Data

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Computed Properties

IUPAC Name:	3-(benzylamino)propanenitrile
Description:	3-(Benzylamino)propionitrile (CAS# 706-03-6) is used in the michael addition of primary and secondary amines to acrylonitrile catalyzed by lipases.
Molecular Weight:	160.22
Molecular Formula:	C10H12N2
Canonical SMILES:	C1=CC=C(C=C1)CNCCC#N
InChI:	InChI=1S/C10H12N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,8-9H2
InChI Key:	MWTGBAURSCEGSL-UHFFFAOYSA-N
Boiling Point:	301.4 ℃ at 760 mmHg
Purity:	95 %
Density:	1.024 g/mL at 25 ℃ (lit.)
MDL:	MFCD00001955
LogP:	2.08078

Publication Number	Title	Priority Date
CN-109928971-A	The amino tetrahydro pyran class compound and application thereof that aryl replaces	20190314
CN-108164503-A	A kind of heteroaromatic and the disubstituted benzenesulfonamides of alkyl side chain and its application in anti-influenza A virus medicament is prepared	20180226
CN-108164503-B	A kind of heteroaromatic and the disubstituted benzenesulfonamides of alkyl side chain and its preparing the application in anti-influenza A virus medicament	20180226
WO-2017156177-A1	3-phosphoglycerate dehydrogenase inhibitors and uses thereof	20160309
AU-2014272718-A1	CXCR7 receptor modulators	20130530

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Related Functional Groups

Nitrogen Compounds

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[937273-31-9]
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[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[618-40-6]
1-Methyl-1-phenylhydrazine
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.100048391
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	160.100048391
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1