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

Name: 4-(4-Oxocyclohexyl)benzonitrile
Brand: BOC Sciences
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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

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]C6H2Cl2O4
Chloranilic acid
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[832741-29-4]C9H11BrOS
1-(4-Bromo-5-propylthiophen-2-yl)ethanone

Cyclohexane

[82832-73-3]C15H26O
4-(4-propylcyclohexyl)cyclohexanone
[50654-43-8]C8H13NO
1-(Hydroxymethyl)cyclohexane-1-carbonitrile
[876761-00-1]C10H20N2O
3-Amino-N-cyclohexyl-N-methylpropanamide
[1344110-31-1]C8H12F3NO2
1-Amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
[42716-73-4]C10H17BrO2
Ethyl α-bromocyclohexaneacetate
[13248-54-9]C7H11ClO2
Cyclohexyl chloroformate

Nitrogen Compounds

[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[333311-69-6]C12H12BrN3O2
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[51355-91-0]C6H8ClN3O2
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]C4H4ClN3O2
1-(Chloromethyl)-3-nitro-1H-pyrazole
[62838-59-9]C8H12N2
1-Cyclopentyl-1H-pyrazole
[1243387-55-4]C10H8F3NO3
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene

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