ContaminantDB: Phthalic anhydride

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:44 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004065

Identification

Common Name

Phthalic anhydride

Class

Small Molecule

Description

The cyclic dicarboxylic anhydride that is the anhydride of phthalic acid.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Benzenedicarboxylic acid anhydride	ChEBI
1,3-Dioxophthalan	ChEBI
1,3-Isobenzofurandione	ChEBI
1,3-Phthalandione	ChEBI
O-Phthalic acid anhydride	ChEBI
Ortho-phthalic acid anhydride	ChEBI
Phthalsaeureanhydrid	ChEBI
1,2-Benzenedicarboxylate anhydride	Generator
O-Phthalate anhydride	Generator
Ortho-phthalate anhydride	Generator
1,2-Benzenedicarboxylic anhydride	MeSH
Phthalic acid anhydride	MeSH
Phthalic anhydride, 14C-labeled CPD	MeSH

Chemical Formula

C₈H₄O₃

Average Molecular Mass

148.117 g/mol

Monoisotopic Mass

148.016 g/mol

CAS Registry Number

85-44-9

IUPAC Name

1,3-dihydro-2-benzofuran-1,3-dione

Traditional Name

phthalic anhydride

SMILES

O=C1OC(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

InChI Key

LGRFSURHDFAFJT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phthalic anhydrides. Phthalic anhydrides are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Benzofuranones

Direct Parent

Phthalic anhydrides

Alternative Parents

Substituents

Phthalic anhydride
Phthalic_anhydride
Isobenzofuranone
Isocoumaran
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid anhydride
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

2-benzofurans (CHEBI:36605 )
cyclic dicarboxylic anhydride (CHEBI:36605 )

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	4.98 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.42	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.36 m³·mol⁻¹	ChemAxon
Polarizability	13.17 Å³	ChemAxon
Number of Rings	2	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	splash10-0f6t-0900000000-cd44ba39da2eaff1673a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-1900000000-5ef631afee009d930f31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-f7e838d4251a167689d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-006t-0900000000-8729c4ddd2f4a08dd21e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-1900000000-437832bedf794927a6e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-83102fae6c15f32d6783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-fc87e0a34dafc32d51a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-4900000000-b28c370a4b91d094f50d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-a6cef5304339fa00a0aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-0900000000-35a28b102abb5f1bcb6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-dc59da278dfb9e5fabc8	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum