ContaminantDB: 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:46:59 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045037

Identification

Common Name

3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

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

C₉H₄Cl₂F₇NO

Average Molecular Mass

346.030 g/mol

Monoisotopic Mass

344.956 g/mol

CAS Registry Number

Not Available

IUPAC Name

3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

Traditional Name

3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline

SMILES

NC1=C(F)C(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C(Cl)=C1

InChI Identifier

InChI=1S/C9H4Cl2F7NO/c10-2-1-3(19)5(12)4(11)6(2)20-9(17,18)7(13)8(14,15)16/h1,7H,19H2

InChI Key

IESKMXZVWJJXPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Phenoxy compound
Phenol ether
Aniline or substituted anilines
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Organooxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Alkyl fluoride
Organopnictogen compound
Primary amine
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	0.018 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.4	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.95	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.33 m³·mol⁻¹	ChemAxon
Polarizability	22.11 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	splash10-0f6t-0709000000-525e5463bf1b601faeec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0908000000-9014466744ae6f55071b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-5900000000-45e00e3eafd9adf5fdbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0902000000-d0c2d21a930dbeb539dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-0904000000-13948d01d4ea58b50514	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kgo-0902000000-f858ce2d3699c8e8f40f	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

15404608

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-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline (CHEM045037)

Structure for CHEM045037: 3,5-dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline