Basic information
- CAS
3117-02-0- Standard SMILES
COC1=C(OC)C(=O)C=CC1=O- InChIKey
NADHCXOXVRHBHC-UHFFFAOYSA-N- Molecular formula
- C8H8O4
- Average molar mass
- 168.15 g/mol
- Monoisotopic mass
- 168.04225873
Names & identifiers
- Preferred name
- 2,3-Dimethoxy-p-benzoquinone
- IUPAC
- 2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
- English name
- 2,3-DIMETHOXY-1,4-BENZOQUINONE
- Molecular formula
- C8H8O4
- Molecular weight
- 168.15
Names & synonyms
2,3-Dimethoxy-1,4-benzoquinone3117-02-02,3-Dimethoxy-p-benzoquinoneJLV5JC86MZ2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-EINECS 221-489-9NSC-56335DTXSID70185095NSC 563352,3-DIMETHOXY-2,5-CYCLOHEXADIENE-1,4-DIONERefChem:81797DTXCID80107586
Show more names
221-489-92,3-dimethoxycyclohexa-2,5-diene-1,4-dioneMFCD000163662,3-Diimethoxy-1,4-benzoquinone2,3-dimethoxy-[1,4]benzoquinone2,3-dimethoxybenzo-1,4-quinoneNSC56335UNII-JLV5JC86MZ
Database identifiers
- CAS
3117-02-0- PubChem CID
- 76565
- DTXSID
DTXSID70185095- UNII
- JLV5JC86MZ
- EC Number
- 221-489-9
- Nikkaji
- J80.640D
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 257
Experimental & physicochemical properties
LogP0.34
Physicochemical properties
- Melting point
- 66 · 66-67 °C
- Boiling point
- 327.3 · 327.3±42.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- CAS DataBase Reference
- 3117 · 3117-02-0(CAS DataBase Reference)
- FDA UNII
- 5 JC86MZ · JLV5JC86MZ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses2,3-Diimethoxy-1,4-benzoquinone is a root extract from Newbouldia laevis with a potential antimicrobial and antimalarial properties.
Suppliers7 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
广州科檬生物科技有限公司400-168-9330 15013243073 · [email protected]
Related reactions
5 records
Compound notes
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