1,4-Benzoquinone

CAS Number: 106-51-4

Molecular Formula: C6H4O2

About 1,4-Benzoquinone

1,4-Benzoquinone (CAS No: 106-51-4), commonly designated as p-benzoquinone or PBQ, is undergoing a major structural expansion across global chemical markets as a pivotal, highly reactive conjugated dienophile, mild oxidizing agent, and foundational precursor for specialty polymers, agrochemicals, and active pharmaceuti...

Synonyms

Eldoquin
p-Benzoquinona
1,4-Benzokinon
1,4-Benzenedione
p-Benzoquinone =98%

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1,4-Benzoquinone Specifications

CAS Number

106-51-4

Molecular Formula

C6H4O2

Molecular Weight

108.09 g/mol

IUPAC Name

cyclohexa-2,5-diene-1,4-dione

Canonical SMILES

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

InChI Key

AZQWKYJCGOJGHM-UHFFFAOYSA-N

InChI

InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

UNII Code

3T006GV98U

ChEBI ID

CHEBI:16509

HMDB ID

HMDB0003364

DSSTox Substance ID

DTXSID6020145

EINECS Number

203-405-2

UN Number

2587

MDL Number

MFCD00001591

CAS Number

106-51-4

Molecular Formula

C6H4O2

Molecular Weight

108.09 g/mol

IUPAC Name

cyclohexa-2,5-diene-1,4-dione

Canonical SMILES

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

InChI Key

AZQWKYJCGOJGHM-UHFFFAOYSA-N

InChI

InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

UNII Code

3T006GV98U

ChEBI ID

CHEBI:16509

HMDB ID

HMDB0003364

DSSTox Substance ID

DTXSID6020145

EINECS Number

203-405-2

UN Number

2587

MDL Number

MFCD00001591

Molecular Weight

108.09 g/mol

XLogP3

0.2

Hydrogen Bond Acceptor Count

Exact Mass

108.021129366 Da

Melting Point

240.3 °F

Boiling Point

SUBLIMES

Flash Point

559 °F

Density (Experimental)

1.318 g/cm³ Temp: 20°C

pKa (Experimental)

~13 (pKa1)

GHS Hazard Statements

H301: Toxic if swallowed H315: Causes skin irritation H319: Causes serious eye irritation H331: Toxic if inhaled H335: May cause respiratory irritation H400: Very toxic to aquatic life

Hazard Classes and Categories

Acute Tox. 3 (100%) Skin Irrit. 2 (99.7%) Skin Sens. 1 (13.8%) Eye Irrit. 2 (99.8%) STOT SE 3 (100%) Muta. 2 (13.8%) Aquatic Acute 1 (100%) Aquatic Chronic 1 (18.9%)

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