ContaminantDB: 2-chloro-5-isocyanato-benzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:47:36 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043287

Identification

Common Name

2-chloro-5-isocyanato-benzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Prop-2-en-1-yl 2-(2-chloro-5-isocyanatobenzoyloxy)-2-methylpropanoic acid	Generator

Chemical Formula

C₁₅H₁₄ClNO₅

Average Molecular Mass

323.730 g/mol

Monoisotopic Mass

323.056 g/mol

CAS Registry Number

204918-22-9

IUPAC Name

prop-2-en-1-yl 2-(2-chloro-5-isocyanatobenzoyloxy)-2-methylpropanoate

Traditional Name

prop-2-en-1-yl 2-(2-chloro-5-isocyanatobenzoyloxy)-2-methylpropanoate

SMILES

CC(C)(OC(=O)C1=C(Cl)C=CC(=C1)N=C=O)C(=O)OCC=C

InChI Identifier

InChI=1S/C15H14ClNO5/c1-4-7-21-14(20)15(2,3)22-13(19)11-8-10(17-9-18)5-6-12(11)16/h4-6,8H,1,7H2,2-3H3

InChI Key

PKFZJUHXBJIMRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoyl
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Vinylogous halide
Carboxylic acid ester
Isocyanate
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organohalogen compound
Organochloride
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	0.013 g/L	ALOGPS
logP	2.7	ALOGPS
logP	3.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	81.18 m³·mol⁻¹	ChemAxon
Polarizability	30.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-3693000000-7e479a453d7ef383c422	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9450000000-ea30deeb829f3e0fe1fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-6930000000-7d74537c0d5ed8c03a90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fs-2916000000-d7c2d344b43d2f903e7d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001v-5591000000-6918f26e54685a07b0f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-5910000000-d8fa21b44e39722e9deb	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

10936216

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-chloro-5-isocyanato-benzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester (CHEM043287)

Structure for CHEM043287: 2-chloro-5-isocyanato-benzoic acid 1-allyloxycarbonyl-1-methyl-ethyl ester