ContaminantDB: 4-Nitrobenzaldehyde

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:34:57 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016504

Identification

Common Name

4-Nitrobenzaldehyde

Class

Small Molecule

Description

A C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
p-Nitrobenzaldehyde	ChEBI
4-Nitrobenzaldehyde, ion(1-), potassium salt	MeSH
4-Nitrobenzaldehyde, ion(1-)	MeSH
Para-nitrobenzaldehyde	MeSH
4-Nitrobenzaldehyde, 1-(13)C-labeled	MeSH
4-Nitrobenzaldehyde, aldehyde-(18)O-labeled	MeSH

Chemical Formula

C₇H₅NO₃

Average Molecular Mass

151.120 g/mol

Monoisotopic Mass

151.027 g/mol

CAS Registry Number

555-16-8

IUPAC Name

4-nitrobenzaldehyde

Traditional Name

4-nitrobenzaldehyde

SMILES

O=CC1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H

InChI Key

BXRFQSNOROATLV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzaldehydes

Alternative Parents

Substituents

Nitrobenzaldehyde
Benzaldehyde
Nitroaromatic compound
Benzoyl
Aryl-aldehyde
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aldehyde
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:66926 )
benzaldehydes (CHEBI:66926 )
a small molecule (CPD-703 )

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	0.79 g/L	ALOGPS
logP	1.45	ALOGPS
logP	1.63	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	62.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	39.97 m³·mol⁻¹	ChemAxon
Polarizability	13.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-9800000000-4c0e3d8ee2f18d632fc9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-d6541196e4cbdea36d55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0900000000-01ee95c78d8df0d3892a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-1900000000-59f49da0d398b9e442ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-ae2b84fa8fc29c897500	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-c222aa61f5ba8c62aaef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-2900000000-680021bfbdeb81bc1caa	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

CPD-703

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

4-Nitrobenzaldehyde

Chemspider ID

526

ChEBI ID

66926

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19066862

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19360727

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22318956

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22803669

4-Nitrobenzaldehyde (CHEM016504)

Structure for CHEM016504: 4-Nitrobenzaldehyde