ContaminantDB: 3,5-dichloro-2,4-difluorobenzoyl fluoride

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:33:07 UTC

Update Date

2016-11-09 01:23:12 UTC

Accession Number

CHEM044762

Identification

Common Name

3,5-dichloro-2,4-difluorobenzoyl fluoride

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

C₇HCl₂F₃O

Average Molecular Mass

228.980 g/mol

Monoisotopic Mass

227.936 g/mol

CAS Registry Number

101513-70-6

IUPAC Name

3,5-dichloro-2,4-difluorobenzoyl fluoride

Traditional Name

3,5-dichloro-2,4-difluorobenzoyl fluoride

SMILES

FC(=O)C1=CC(Cl)=C(F)C(Cl)=C1F

InChI Identifier

InChI=1S/C7HCl2F3O/c8-3-1-2(7(12)13)5(10)4(9)6(3)11/h1H

InChI Key

VWNMVYACOKCDLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoyl
1,3-dichlorobenzene
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Vinylogous halide
Acyl halide
Acyl fluoride
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organochloride
Organofluoride
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	0.053 g/L	ALOGPS
logP	3.41	ALOGPS
logP	3.37	ChemAxon
logS	-3.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	42.58 m³·mol⁻¹	ChemAxon
Polarizability	15.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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, Negative	splash10-004i-0090000000-12f14ebcb15442cd6d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0090000000-12f14ebcb15442cd6d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0090000000-8158fa6d9c48d1a1b1b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-a262181af262bce4a2e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0090000000-764ed35afe4c8bb3e154	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0090000000-79586b521feac5b4d8eb	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

5463764

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

3,5-dichloro-2,4-difluorobenzoyl fluoride (CHEM044762)

Structure for CHEM044762: 3,5-dichloro-2,4-difluorobenzoyl fluoride