Basic information
- CAS
13243-65-7- Standard SMILES
O=C1C(Br)=C(Br)C(=O)c2ccccc21- InChIKey
PSMABVOYZJWFBV-UHFFFAOYSA-N- Molecular formula
- C10H4Br2O2
- Average molar mass
- 315.94 g/mol
- Monoisotopic mass
- 313.8578
Overview
structure in first source
Names & identifiers
- Preferred name
- 2,3-Dibromo-1,4-naphthoquinone
- IUPAC
- 2,3-dibromonaphthalene-1,4-dione
- English name
- 2,3-Dibromo-1,4-naphthoquinone
- Molecular formula
- C10H4Br2O2
- Molecular weight
- 315.95
Names & synonyms
13243-65-72,3-Dibromo-1,4-naphthoquinoneDTXSID20157580RefChem:81554DTXCID1080071236-223-72,3-dibromonaphthalene-1,4-dione1,4-Naphthalenedione, 2,3-dibromo-2,3-dibromo-1,4-dihydronaphthalene-1,4-dioneMFCD00019526NSC618332AKOS015912948
Show more names
RARECHEM BW GC 00092,3-Dibromo-1,4-naphthoquinone 97%
10.14272/PSMABVOYZJWFBV-UHFFFAOYSA-N2,3-dibromonaphthoquinoneC10H4Br2O2EINECS 236-223-71,4-Naphthoquinone, 2,3-dibromo-NSC106320NSC 1063201, 2,3-dibromo-
Database identifiers
- CAS
13243-65-7- PubChem CID
- 83259
- DTXSID
DTXSID20157580- ChEMBL
CHEMBL1989145- EC Number
- 236-223-7
- Nikkaji
- J81.580B
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
Physicochemical properties
- Melting point
- 218 · 218-222 °C(lit.)
- Boiling point
- 338.6 · 338.6±42.0 °C(Predicted)
- Density
- 2.145 · 2.145±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- Appearance
- Light yellow to yellow Solid
- InChI
- 1S/C10H4Br2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
- InChIKey
- PSMABVOYZJWFBV-UHFFFAOYSA-N
- SMILES
- BrC1=C(Br)C(=O)c2ccccc2C1=O
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
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 39 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Uses2,3-Dibromo-1,4-naphthoquinone may be used in the synthesis of 3-[3-(2-carboxy-ethylsulfanyl)-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl]-propionic acid and NSC 95397 (a protein tyrosine phosphatase antagonist).
General Description2,3-Dibromo-1,4-naphthoquinone is a 2,3-disubstituted 1,4-naphthoquinone. It is a plumbagin derivative and an acaricide. It undergoes photochemical reaction with 2-methoxy-1-alkene to yield derivatives of 2-(2-alkanonyl)-1,4-naphthoquinone.
Suppliers17 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
Related reactions
1 records
Compound notes
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