ContaminantDB: 2-chloro-3-(hydroxymethylene)cyclohex-1-ene-1-carbaldehyde

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:51:39 UTC

Update Date

2016-11-09 01:23:17 UTC

Accession Number

CHEM045135

Identification

Common Name

2-chloro-3-(hydroxymethylene)cyclohex-1-ene-1-carbaldehyde

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₉ClO₂

Average Molecular Mass

172.610 g/mol

Monoisotopic Mass

172.029 g/mol

CAS Registry Number

61010-04-6

IUPAC Name

2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde

Traditional Name

2-chloro-3-(hydroxymethylidene)cyclohex-1-ene-1-carbaldehyde

SMILES

OC=C1CCCC(C=O)=C1Cl

InChI Identifier

InChI=1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2

InChI Key

JWUQFQYYMGMPKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as vinylogous halides. These are organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Vinyl halides

Sub Class

Vinylogous halides

Direct Parent

Vinylogous halides

Alternative Parents

Substituents

Vinylogous halide
Chloroalkene
Haloalkene
Vinyl chloride
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Carbonyl group
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	2.23 g/L	ALOGPS
logP	1.2	ALOGPS
logP	1.17	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.5	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.82 m³·mol⁻¹	ChemAxon
Polarizability	16.56 Å³	ChemAxon
Number of Rings	1	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	splash10-00di-0900000000-66666299a3e5bfc6d3e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-cabbb20195ee46fe1cc7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-9700000000-5132f47fde498603dfe8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f4f7ad6f4784f18b1316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-47afc35886ec959afd70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-4900000000-029e643bf33398fc26ff	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

71399995

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-3-(hydroxymethylene)cyclohex-1-ene-1-carbaldehyde (CHEM045135)

Structure for CHEM045135: 2-chloro-3-(hydroxymethylene)cyclohex-1-ene-1-carbaldehyde