3-(Dimethylamino)benzonitrile - CAS 38803-30-4

Catalog:	BB023764
Product Name:	3-(Dimethylamino)benzonitrile
CAS:	38803-30-4
Synonyms:	3-(dimethylamino)benzonitrile; 3-(dimethylamino)benzonitrile

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Computed Properties

IUPAC Name:	3-(dimethylamino)benzonitrile
Description:	3-(Dimethylamino)benzonitrile (CAS# 38803-30-4) is a useful research chemical.
Molecular Weight:	146.19
Molecular Formula:	C9H10N2
Canonical SMILES:	CN(C)C1=CC=CC(=C1)C#N
InChI:	InChI=1S/C9H10N2/c1-11(2)9-5-3-4-8(6-9)7-10/h3-6H,1-2H3
InChI Key:	FEOIEIQLXALHPJ-UHFFFAOYSA-N
Boiling Point:	254.4 °C at 760 mmHg
Density:	1.04 g/cm³
LogP:	1.62428

Publication Number	Title	Priority Date
WO-2020045316-A1	Modifier for polymer, production method for modified conjugated-diene polymer, modified conjugated-diene polymer, rubber composition, tire, and rubber belt	20180830
TW-202019981-A	Modifier for polymer, method for manufacturing modified conjugated diene polymer, modified conjugated diene polymer, rubber composition, tire and rubber belt	20180830
JP-WO2020045316-A1	Polymer modifiers, methods for producing modified conjugated diene polymers, modified conjugated diene polymers, rubber compositions, tires and rubber belts.	20180830
WO-2019242689-A1	Cyano-substituted pyridine and cyano-substituted pyrimidine compound, and preparation method and application thereof	20180622
EP-3568390-A1	Small molecule activators of nicotinamide phosphoribosyltransferase (nampt) and uses thereof	20170110

PMID	Publication Date	Title	Journal
18447464	20080428	The low-lying pisigma* state and its role in the intramolecular charge transfer of aminobenzonitriles and aminobenzethyne	The Journal of chemical physics
17918840	20071031	Meta conjugation effect on the torsional motion of aminostilbenes in the photoinduced intramolecular charge-transfer state	Journal of the American Chemical Society
16913673	20060824	Asymmetric top rotors in electric fields. II. Influence of internal torsions in molecular beam deflection experiments	The journal of physical chemistry. A
12515528	20030108	Time-dependent density functional theory (TDDFT) study of the excited charge-transfer state formation of a series of aromatic donor-acceptor systems	Journal of the American Chemical Society

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.084398327
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.084398327
Rotatable Bond Count:	1
Topological Polar Surface Area:	27 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6