2-Methoxy-1,4-benzoquinone

HCID 76146CAS 2880-58-2

Substructure search Find similar structures

Basic information

Standard SMILES: COC1=CC(=O)C=CC1=O
InChIKey: ZJKWJHONFFKJHG-UHFFFAOYSA-N
Molecular formula: C7H6O3
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.03169405

Overview

2-Methoxy-1,4-benzoquinone is a member of benzoquinones and a member of p-quinones.

Names & identifiers

Preferred name: 2-Methoxy-1,4-benzoquinone
IUPAC: 2-methoxycyclohexa-2,5-diene-1,4-dione
English name: METHOXYBENZOQUINONE
Molecular formula: C7H6O3
Molecular weight: 138.12

Names & synonyms

2880-58-2Methoxybenzoquinone2-methoxycyclohexa-2,5-diene-1,4-dione2-Methoxy-1,4-benzoquinone2-Methoxy-p-benzoquinoneMethoxy-p-benzoquinoneNSC-5088764JG695W2CXRefChem:4741242-methoxy-para-benzoquinonep-Benzoquinone, methoxy2,5-Cyclohexadiene-1,4-dione, 2-methoxy-

Show more names

Methoxy-p-quinoneMethoxybenzoquinone>2-Methoxy-p-benzoquinone

MFCD001447552-methoxybenzo-1,4-quinone2-methoxy-2,5-Cyclohexadiene-1,4-dione2-Methoxy-[1,4]benzoquinoneCHEMBL4308452-methoxyquinoneMCW2-methoxybenzoquinone

Database identifiers

CAS: 2880-58-2
PubChem CID: 76146
DTXSID: DTXSID00182991
ChEMBL: CHEMBL430845
ChEBI: CHEBI:173575
UNII: 4JG695W2CX
EC Number: 809-193-3
Nikkaji: J256.620F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 235

Experimental & physicochemical properties

LogP · 2 items

-0.06

0.27

Melting Point145 °C

Physical DescriptionSolid

Physicochemical properties

Melting point: 147 °C · 147°C
Boiling point: 246.7 · 246.7±29.0 °C(Predicted)
Density: 1.22 · 1.22±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: within very faint turbidity in hot Methanol
form: powder to crystal
color: Light orange to Yellow to Green
CAS DataBase Reference: 2880 · 2880-58-2
FDA UNII: 4 JG695W2CX · 4JG695W2CX
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HS Code: 2914500090 · 2914500090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2914500090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501