ContaminantDB: 2-nitro-4,5-bis(benzyloxy)phenylacetonitrile

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:54 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044857

Identification

Common Name

2-nitro-4,5-bis(benzyloxy)phenylacetonitrile

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈N₂O₄

Average Molecular Mass

374.396 g/mol

Monoisotopic Mass

374.127 g/mol

CAS Registry Number

117568-27-1

IUPAC Name

2-[4,5-bis(benzyloxy)-2-nitrophenyl]acetonitrile

Traditional Name

2-[4,5-bis(benzyloxy)-2-nitrophenyl]acetonitrile

SMILES

O=N(=O)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C=C1CC#N

InChI Identifier

InChI=1S/C22H18N2O4/c23-12-11-19-13-21(27-15-17-7-3-1-4-8-17)22(14-20(19)24(25)26)28-16-18-9-5-2-6-10-18/h1-10,13-14H,11,15-16H2

InChI Key

DPVIYAXAQYTSRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Benzyl-cyanide
Phenoxy compound
Nitroaromatic compound
Phenol ether
Alkyl aryl ether
C-nitro compound
Organic nitro compound
Ether
Carbonitrile
Nitrile
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Organic zwitterion
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.68	ALOGPS
logP	4.74	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.74	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.82 m³·mol⁻¹	ChemAxon
Polarizability	39.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1009000000-53af0aaff9cf033362cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056u-4009000000-b77511c41c5d144d59b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2bac959cea48131392eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0009000000-59ee993109818e01ecfd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0009000000-35b3aa3cd916805e6e36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-9551000000-da814136b102a6d90e29	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10904838

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-nitro-4,5-bis(benzyloxy)phenylacetonitrile (CHEM044857)

Structure for CHEM044857: 2-nitro-4,5-bis(benzyloxy)phenylacetonitrile