ContaminantDB: IDM KETAL

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:47:47 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045054

Identification

Common Name

IDM KETAL

Class

Small Molecule

Description

An isocyanate that is the 4-isocyanato derivative of diphenylmethane.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-Isocyanato-4'-diphenylmethane	ChEBI
4-Isocyanatodiphenylmethane	ChEBI
alpha-Phenyl-p-tolyl isocyanate	ChEBI
IDM	ChEBI
Isocyanic acid, alpha-phenyl-p-tolyl ester	ChEBI
MMI	ChEBI
a-Phenyl-p-tolyl isocyanate	Generator
a-Phenyl-p-tolyl isocyanic acid	Generator
alpha-Phenyl-p-tolyl isocyanic acid	Generator
Α-phenyl-p-tolyl isocyanate	Generator
Α-phenyl-p-tolyl isocyanic acid	Generator
Isocyanate, a-phenyl-p-tolyl ester	Generator
Isocyanate, alpha-phenyl-p-tolyl ester	Generator
Isocyanate, α-phenyl-p-tolyl ester	Generator
Isocyanic acid, a-phenyl-p-tolyl ester	Generator
Isocyanic acid, α-phenyl-p-tolyl ester	Generator
Diphenylmethane monoisocyanic acid	Generator

Chemical Formula

C₁₄H₁₁NO

Average Molecular Mass

209.248 g/mol

Monoisotopic Mass

209.084 g/mol

CAS Registry Number

1823-37-6

IUPAC Name

1-benzyl-4-isocyanatobenzene

Traditional Name

IDM

SMILES

O=C=NC1=CC=C(CC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C14H11NO/c16-11-15-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9H,10H2

InChI Key

AGAYZDNGCFSGLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Isocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

isocyanates (CHEBI:55312 )

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	0.0082 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.97	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.87 m³·mol⁻¹	ChemAxon
Polarizability	22.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0940000000-7e0a4360e0fc260ed859	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1910000000-fc1d9822dc2ccbab0f7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1900000000-a8525aca24dfefa98009	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-ffb7c30064cf154f72ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-0890000000-83fad9732b6f7f8d540f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-53dd2436bdd06d4ae6a3	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

55312

PubChem Compound ID

3014044

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=3810654

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=6296214

IDM KETAL (CHEM045054)

Structure for CHEM045054: IDM KETAL