Basic information
- CAS
695-99-8- Standard SMILES
O=C1C=CC(=O)C(Cl)=C1- InChIKey
WOGWYSWDBYCVDY-UHFFFAOYSA-N- Molecular formula
- C6H3ClO2
- Average molar mass
- 142.54 g/mol
- Monoisotopic mass
- 141.98215702
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Chloro-1,4-benzoquinone
- IUPAC
- 2-chlorocyclohexa-2,5-diene-1,4-dione
- English name
- 2-Chloro-1,4-benzoquinone
- Molecular formula
- C6H3ClO2
- Molecular weight
- 142.54
Names & synonyms
2-Chloro-1,4-benzoquinone695-99-82-Chloro-p-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2-chloro-p-Benzoquinone, 2-chloro-Chloro-1,4-benzoquinone2M5BFC679HDTXSID50878857NSC-526777RefChem:468235DTXCID801016886625-615-7
Show more names
NSC 526777benzoquinone,2-chloro-Monochlorobenzoquinone
2-chlorocyclohexa-2,5-diene-1,4-dioneChloroquinoneChloro-p-benzoquinoneMonochloroquinone2-ChloroquinoneMonochloro-p-benzoquinoneMFCD00075260benzoquinone, 2-chloro-
Database identifiers
- CAS
695-99-8- PubChem CID
- 69671
- DTXSID
DTXSID50878857- ChEMBL
CHEMBL1373950- UNII
- 2M5BFC679H
- EC Number
- 625-615-7
- Nikkaji
- J43.295D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP0.84
Physicochemical properties
- Melting point
- 52 · 52-57 °C
- Boiling point
- 210 ℃ · 210℃
- Density
- 1.4 · 1.40
- refractive index
- 1.462 · 1.4620 (estimate)
- Flash point
- 83 ℃ · 83℃
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- Crystals
- color
- Yellow to brown
- InChI
- 1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
- InChIKey
- WOGWYSWDBYCVDY-UHFFFAOYSA-N
- SMILES
- ClC1=CC(=O)C=CC1=O
- CAS DataBase Reference
- 695 · 695-99-8(CAS DataBase Reference)
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
H302 (11.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (11.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29147000
- risk_code
- 36/37/38-15-10
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn,F
- safety_code
- 26-37/39-43-36-7/8
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chloro-1,4-benzoquinone may be used in the preparation of chloro derivatives of prenylnaphthohydroquinone.
General Description2-Chloro-1,4-benzoquinone is a quinone derivative. It is one of the intermediate formed during the degradation of 3,4-dichloroaniline in a dielectric barrier discharge plasma reactor. It is formed during lignin peroxidase catalyzed oxidation of 2-chloro-1,4-dimethoxybenzene. 2-Chloro-1,4-benzoquinone on dechlorination yields 1,2,4-trihydroxybenzene.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
Loading…