Basic information
- CAS
3597-63-5- Standard SMILES
O=c1[nH]c2ccccc2oc1=O- InChIKey
MNDKNFRJYMSGTH-UHFFFAOYSA-N- Molecular formula
- C8H5NO3
- Average molar mass
- 163.13 g/mol
- Monoisotopic mass
- 163.02694302
Names & identifiers
- Preferred name
- 1,4-Benzoxazine-2,3-dione
- IUPAC
- 4H-1,4-benzoxazine-2,3-dione
- English name
- 3-Hydroxy-2H-1,4-benzoxazine-2-one
- Molecular formula
- C8H5NO3
- Molecular weight
- 163.13
Names & synonyms
3597-63-52H-1,4-Benzoxazine-2,3(4H)-dioneDTXSID10189517RefChem:10531901,4-Benzoxazine-2,3-dioneDTXCID70112008222-744-73-Hydroxy-2H-benzo[b][1,4]oxazin-2-one4H-1,4-benzoxazine-2,3-dione3-Hydroxy-2H-1,4-benzoxazine-2-oneEINECS 222-744-73,4-dihydro-2H-1,4-benzoxazine-2,3-dione
Show more names
MFCD00584446MFCD073690852,3-dioxo-1,4-benzoxazineCHEMBL91651SCHEMBL64299124H-1,4-Benzoxazin-2,3-dione1,4-benzoxazine-2,3(4h)-dione4H-1,4-benzoxazine-2,3-quinone
Database identifiers
- CAS
3597-63-5- PubChem CID
- 77148
- DTXSID
DTXSID10189517- ChEMBL
CHEMBL91651- EC Number
- 222-744-7
- Nikkaji
- J205.525B
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 226
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 258 · 258-259 °C(Solv: ethanol (64-17-5))
- Density
- 1.402 · 1.402±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 9.1 · 9.10±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HazardClass
- IRRITANT
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers18 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
武汉德拜技术有限公司18086626237 18086626237 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Related reactions
4 records
Compound notes
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