3,5-Dimethylbenzonitrile - CAS 22445-42-7

Catalog:	BB017628
Product Name:	3,5-Dimethylbenzonitrile
CAS:	22445-42-7
Synonyms:	3,5-dimethylbenzonitrile; 3,5-dimethylbenzonitrile

Technical Data

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Computed Properties

IUPAC Name:	3,5-dimethylbenzonitrile
Description:	3,5-Dimethylbenzonitrile (CAS# 22445-42-7) is a useful research chemical.
Molecular Weight:	131.17
Molecular Formula:	C9H9N
Canonical SMILES:	CC1=CC(=CC(=C1)C#N)C
InChI:	InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3
InChI Key:	YFKRLZLGVDDKAL-UHFFFAOYSA-N
Boiling Point:	243.1 °C at 760 mmHg
Density:	0.99 g/cm³
Appearance:	Almost white crystalline powder
LogP:	2.17508

Publication Number	Title	Priority Date
CN-113368850-A	Nano carbon loaded atomic-level dispersed rhodium catalyst, preparation method thereof and application thereof in hydrogenation reaction of nitrile compounds	20210609
CN-112592352-A	Polysubstituted benzothienopyridine compound and preparation method thereof	20201223
CN-111606823-A	Method for converting aromatic aldehyde into aromatic nitrile by using inorganic ammonium as nitrogen source and promoted by sulfur powder	20200624
JP-2021070667-A	Method for producing aromatic nitrile compound and catalyst for synthesizing aromatic nitrile compound	20191101
WO-2021028570-A1	2-hydroxycycloalkane-1-carbamoyl derivatives	20190815

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Nitrogen Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	143
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	131.073499291
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	131.073499291
Rotatable Bond Count:	0
Topological Polar Surface Area:	23.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.4