ChemFOnt: Showing chemical card for m-Xylene (CFc000040280)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:41 UTC

Chemfont ID

CFc000040280

Molecule Identification

Common Name

m-Xylene

Definition

m-Xylene, also known as 1,3-xylene or m-dimethylbenzene, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. The conversion m-xylene to isophthalic acid entails catalytic oxidation. m-Xylene (meta-xylene) is an aromatic hydrocarbon. m-Xylene is possibly neutral. m-Xylene is a plastic tasting compound. m-xylene is found, on average, in the highest concentration in safflowers. m-xylene has also been detected, but not quantified, in black walnuts and parsley. This could make m-xylene a potential biomarker for the consumption of these foods. Xylenes are not acutely toxic, for example the LD50 (rat, oral) is 4300 mg/kg. m-Xylene is a potentially toxic compound. Concerns with xylenes focus on narcotic effects. The m- stands for meta-, indicating that the two methyl groups in m-xylene occupy positions 1 and 3 on a benzene ring. All xylene isomers are colorless and highly flammable. Petroleum contains about 1 weight percent xylenes.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,3-Dimethylbenzene	ChEBI
1,3-Dimethylbenzol	ChEBI
1,3-Xylene	ChEBI
3-Xylene	ChEBI
m-Dimethylbenzene	ChEBI
m-Methyltoluene	ChEBI
m-Xylol	ChEBI
Meta-xylene	ChEBI

Chemical Formula

C₈H₁₀

Average Molecular Weight

106.165

Monoisotopic Molecular Weight

106.07825032

IUPAC Name

1,3-xylene

Traditional Name

M-xylene

CAS Registry Number

108-38-3

SMILES

CC1=CC(C)=CC=C1

InChI Identifier

InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

InChI Key

IVSZLXZYQVIEFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

m-Xylenes

Alternative Parents

Substituents

M-xylene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

xylene (CHEBI:28488 )
an aromatic compound (META-XYLENE )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0059810)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)

Cellular substructure

Membrane (HMDB: HMDB0059810)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3	ChemAxon
logS	-2.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.14 m³·mol⁻¹	ChemAxon
Polarizability	13.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon