Basic information
- CAS
5453-86-1- Standard SMILES
COC(=O)c1noc2cc([N+](=O)[O-])ccc12- InChIKey
RDAMDINPNCIMJD-UHFFFAOYSA-N- Molecular formula
- C9H6N2O5
- Average molar mass
- 222.15 g/mol
- Monoisotopic mass
- 222.0276713
Names & identifiers
- Preferred name
- Methyl 6-nitro-1,2-benzoxazole-3-carboxylate
- IUPAC
- methyl 6-nitro-1,2-benzoxazole-3-carboxylate
- English name
- METHYL 6-NITRO-1,2-BENZISOXAZOLE-3-CARBOXYLATE
- Molecular formula
- C9H6N2O5
- Molecular weight
- 222.15
Names & synonyms
5453-86-1Methyl 6-nitrobenzo[d]isoxazole-3-carboxylatemethyl 6-nitro-1,2-benzoxazole-3-carboxylatemethyl 6-nitro-1,2-benzisoxazole-3-carboxylateMFCD00083016NSC189046-nitro-benzo[d]isoxazole-3-carboxylic acid methyl esterSCHEMBL17437900DTXSID60280841RDAMDINPNCIMJD-UHFFFAOYSA-NNSC 18904NSC-18904
Show more names
6-nitro-, methyl ester6-nitroindoxazene-3-carboxylic acid methyl ester1,2-BENZISOXAZOLE-3-CARBOXYLIC ACID, 6-NITRO-, METHYL ESTER
AKOS0050822531G-437Smethyl 6-nitrobenzisoxazole-3-carboxylateDB-050109CS-0103847D76376METHYL 6-NITRO-BENZO[D]ISOXAZOLE-3-CARBOXYLATE
Database identifiers
- CAS
5453-86-1- PubChem CID
- 227352
- DTXSID
DTXSID60280841
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Melting point
- 120 °C · 120 °C
- Boiling point
- 389 · 389.0±22.0 °C(Predicted)
- Density
- 1.487 · 1.487±0.06 g/cm3(Predicted)
- pka
- -10.15 · -10.15±0.30(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
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青岛浩海安杰医药科技有限公司156-6622-8711 18639325623 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [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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