4-(4-Oxocyclohexyl)benzonitrile - CAS 73204-07-6

Catalog:	BB053714
Product Name:	4-(4-Oxocyclohexyl)benzonitrile
CAS:	73204-07-6
Synonyms:	4-(4-CYANOPHENYL) CYCLOHEXANONE; 4-(4-OXOCYCLOHEXYL)BENZONITRILE; 4-(4-OXOCYCLOHEXY)BENZONITRILE

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-(4-oxocyclohexyl)benzonitrile
Molecular Weight:	199.25
Molecular Formula:	C13H13NO
Canonical SMILES:	C1CC(=O)CCC1C2=CC=C(C=C2)C#N
InChI:	InChI=1S/C13H13NO/c14-9-10-1-3-11(4-2-10)12-5-7-13(15)8-6-12/h1-4,12H,5-8H2
InChI Key:	XFRVACCGEKPJDI-UHFFFAOYSA-N
Boiling Point:	367.3±42.0 °C at 760 mmHg
Purity:	97%
Density:	1.1±0.1 g/cm3
Appearance:	Solid
Storage:	Sealed in dry. Room temperature.
MDL:	MFCD06410874

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[17746-05-3]
Undecanoyl chloride
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[438616-66-1]
2-(4-Tert-Butylphenyl)cyclopropanecarbohydrazide

Cyclohexane

[84868-02-0]
4-Pentyldicyclohexylanone
[50654-43-8]
1-(Hydroxymethyl)cyclohexane-1-carbonitrile
[1033540-26-9]
4-[2-(trans-4-Butylcyclohexyl)ethyl]cyclohexanone
[1820583-20-7]
methyl (1R,3S)-3-((tert-butoxycarbonyl)amino)cyclohexane-1-carboxylate
[2306248-28-0]
Ethyl (1S,3R,4S)-4-(tert-butoxycarbonylamino)-3-fluoro-cyclohexanecarboxylate
[920966-16-1]
tert-butyl N-[cis-3-(hydroxymethyl)cyclohexyl]carbamate

Nitrogen Compounds

[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[618-40-6]
1-Methyl-1-phenylhydrazine
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[13021-14-2]
2,4,6-Trimethyl-N-methylaniline
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile

Precautionary Statement:	P280-P305+P351+P338
Signal Word:	Warning

Complexity:	270
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.099714038
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.099714038
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.9
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9