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Product No: DX8168

4-(2,6-Dimethylphenoxy)phthalonitrile, 95%

Name: 4-(2,6-Dimethylphenoxy)phthalonitrile
Brand: Chempure

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CAS Number

221302-75-6

Molecular Weight

248.28

Formula

C16H12N2O

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About this item

IUPAC name	4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
canonical smiles	CC1=C(C(=CC=C1)C)OC2=CC(=C(C=C2)C#N)C#N
inchi	InChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3
inchi key	LJUVUOSWARAIBZ-UHFFFAOYSA-N
molecular formula	C16H12N2O
synonyms	221302-75-6 4-(2,6-dimethylphenoxy)phthalonitrile 4-(2',6'-Dimethylphenoxy)phthalonitrile 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile 1,2-Dicyano-4-(2',6'-dimethylphenoxy)benzene

Computed Properties

Molecular Weight:	248.28 g/mol
XLogP3:	3.6
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	2
Exact Mass:	248.094963011 g/mol
Monoisotopic Mass:	248.094963011 g/mol
Topological Polar Surface Area:	56.8 Å²
Heavy Atom Count:	19
Formal Charge:	0
Complexity:	392
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

3-Phenoxybenzaldehyde

4-Chlorodiphenyl ether

Benzene, 1-methoxy-4-phenoxy-

4-Benzyloxybenzonitrile

4-Phenoxybenzaldehyde

4-Phenoxyphthalonitrile

4'-Benzyloxyacetophenone

4-(4-Bromophenoxy)benzonitrile

4-(2,4-Dichlorophenoxy)-3-hydroxybenzonitrile

N-Acetyl-4-benzylpiperidine

Ethanone, 1-(3-phenoxyphenyl)-

4,4'-Oxydibenzonitrile

3-Phenoxybenzyl chloride

4-Methoxy-1-naphthonitrile

4-(Phenylthio)benzaldehyde

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Skin Irrit. 2 (100%) Eye Irrit. 2 (100%)
precautionary statement codes	P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

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About this item

Documentation

Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile
canonical smiles	CC1=C(C(=CC=C1)C)OC2=CC(=C(C=C2)C#N)C#N
inchi	InChI=1S/C16H12N2O/c1-11-4-3-5-12(2)16(11)19-15-7-6-13(9-17)14(8-15)10-18/h3-8H,1-2H3
inchi key	LJUVUOSWARAIBZ-UHFFFAOYSA-N
molecular formula	C16H12N2O
synonyms	221302-75-6 4-(2,6-dimethylphenoxy)phthalonitrile 4-(2',6'-Dimethylphenoxy)phthalonitrile 4-(2,6-dimethylphenoxy)benzene-1,2-dicarbonitrile 1,2-Dicyano-4-(2',6'-dimethylphenoxy)benzene

Computed Properties

Molecular Weight:	248.28 g/mol
XLogP3:	3.6
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	3
Rotatable Bond Count:	2
Exact Mass:	248.094963011 g/mol
Monoisotopic Mass:	248.094963011 g/mol
Topological Polar Surface Area:	56.8 Å²
Heavy Atom Count:	19
Formal Charge:	0
Complexity:	392
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

Related Compounds

3-Phenoxybenzaldehyde

4-Chlorodiphenyl ether

Benzene, 1-methoxy-4-phenoxy-

4-Benzyloxybenzonitrile

4-Phenoxybenzaldehyde

4-Phenoxyphthalonitrile

4'-Benzyloxyacetophenone

4-(4-Bromophenoxy)benzonitrile

4-(2,4-Dichlorophenoxy)-3-hydroxybenzonitrile

N-Acetyl-4-benzylpiperidine

Ethanone, 1-(3-phenoxyphenyl)-

4,4'-Oxydibenzonitrile

3-Phenoxybenzyl chloride

4-Methoxy-1-naphthonitrile

4-(Phenylthio)benzaldehyde

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Skin Irrit. 2 (100%) Eye Irrit. 2 (100%)
precautionary statement codes	P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Product No: DX8168

4-(2,6-Dimethylphenoxy)phthalonitrile, 95%

Product No: DX8168

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: DX8168

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?