ContaminantDB: 2-(2-nitro-4-trifluoromethylphenylamino)ethanol

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:47:15 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045043

Identification

Common Name

2-(2-nitro-4-trifluoromethylphenylamino)ethanol

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

C₉H₉F₃N₂O₃

Average Molecular Mass

250.177 g/mol

Monoisotopic Mass

250.057 g/mol

CAS Registry Number

10442-83-8

IUPAC Name

2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethan-1-ol

Traditional Name

2-{[2-nitro-4-(trifluoromethyl)phenyl]amino}ethanol

SMILES

OCCNC1=C(C=C(C=C1)C(F)(F)F)N(=O)=O

InChI Identifier

InChI=1S/C9H9F3N2O3/c10-9(11,12)6-1-2-7(13-3-4-15)8(5-6)14(16)17/h1-2,5,13,15H,3-4H2

InChI Key

NJZCRXQWPNNJNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Nitrobenzene
Nitroaromatic compound
Aniline or substituted anilines
Phenylalkylamine
Secondary aliphatic/aromatic amine
Organic nitro compound
C-nitro compound
1,2-aminoalcohol
Alkanolamine
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Organic oxide
Organic zwitterion
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organic oxygen compound
Organohalogen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Alkyl halide
Alkyl fluoride
Hydrocarbon derivative
Alcohol
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	0.12 g/L	ALOGPS
logP	1.89	ALOGPS
logP	2.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.01	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.08 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.84 m³·mol⁻¹	ChemAxon
Polarizability	20.28 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	splash10-0udi-0090000000-99dec5e836a2502d3c67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0190000000-7f7ddbf17f5d0b62e9aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01p9-2930000000-393d33e9e7790046a804	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000t-0090000000-4a020c985a939bf3d837	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0090000000-6f0ebe0fb4cea66cf979	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-8590000000-ca735e874c8192f64903	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

2799157

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-(2-nitro-4-trifluoromethylphenylamino)ethanol (CHEM045043)

Structure for CHEM045043: 2-(2-nitro-4-trifluoromethylphenylamino)ethanol