Basic information
- CAS
28691-50-1- Standard SMILES
O=C(O)c1noc2cc([N+](=O)[O-])ccc12- InChIKey
ZLEFVQVMLIQEOU-UHFFFAOYSA-N- Molecular formula
- C8H4N2O5
- Average molar mass
- 208.13 g/mol
- Monoisotopic mass
- 208.01202123
Names & identifiers
- Preferred name
- 6-Nitro-1,2-benzoxazole-3-carboxylic acid
- IUPAC
- 6-nitro-1,2-benzoxazole-3-carboxylic acid
- English name
- 1,2-Benzisoxazole-3-carboxylic acid, 6-nitro-
- Molecular formula
- C8H4N2O5
- Molecular weight
- 208.13
Names & synonyms
28691-50-16-nitro-1,2-benzoxazole-3-carboxylic acidDTXSID00275413RefChem:309146DTXCID802202046-nitrobenzo[d]isoxazole-3-carboxylic Acid1,2-Benzisoxazole-3-carboxylic acid, 6-nitro-6-nitrobenzisoxazole-3-carboxylic acidSCHEMBL492850MFCD20923247AKOS0235628222G-311S
Show more names
6-nitrobenzo[d]isoxazole-3-carboxylicAcidDB-050299CS-0103848D76377
Database identifiers
- CAS
28691-50-1- PubChem CID
- 39228
- DTXSID
DTXSID00275413- Nikkaji
- J259.229K、J598.435A
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 289
Physicochemical properties
- Melting point
- 189 · 189-190 °C
- Boiling point
- 484.4 · 484.4±25.0 °C(Predicted)
- Density
- 1.679 · 1.679±0.06 g/cm3(Predicted)
- pka
- 1.53 · 1.53±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
南京凯姆铂医药科技有限公司025-66162170
青岛浩海安杰医药科技有限公司156-6622-8711 18639325623 · [email protected]
泰兴市海川生物科技有限公司19353112242 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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