ChemFOnt: Showing chemical card for Phosphoric acid, mono(4-cyanophenyl) monomethyl ester (CFc000225677)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:17 UTC

Chemfont ID

CFc000225677

Molecule Identification

Common Name

Phosphoric acid, mono(4-cyanophenyl) monomethyl ester

Definition

Phosphoric acid, mono(4-cyanophenyl) monomethyl ester belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent. Based on a literature review very few articles have been published on Phosphoric acid, mono(4-cyanophenyl) monomethyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Phosphate, mono(4-cyanophenyl) monomethyl ester	Generator

Chemical Formula

C₈H₈NO₄P

Average Molecular Weight

213.129

Monoisotopic Molecular Weight

213.01909474

IUPAC Name

(4-cyanophenoxy)(methoxy)phosphinic acid

Traditional Name

4-cyanophenoxy(methoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

COP(O)(=O)OC1=CC=C(C=C1)C#N

InChI Identifier

InChI=1S/C8H8NO4P/c1-12-14(10,11)13-8-4-2-7(6-9)3-5-8/h2-5H,1H3,(H,10,11)

InChI Key

BQHATANCQFIKKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzonitriles

Direct Parent

Benzonitriles

Alternative Parents

Substituents

Benzonitrile
Phenoxy compound
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Carbonitrile
Nitrile
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.4 g/L	ALOGPS
logP	0.4	ALOGPS
logP	1.25	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	49.12 m³·mol⁻¹	ChemAxon
Polarizability	18.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246141

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32903

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

35771

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Phosphoric acid, mono(4-cyanophenyl) monomethyl ester (CFc000225677)

MOL for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

3D MOL for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

3D SDF for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

3D-SDF for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

PDB for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

3D PDB for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

SMILES for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

INCHI for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

Structure for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)

3D Structure for CFc000225677 (Phosphoric acid, mono(4-cyanophenyl) monomethyl ester)