Basic information
- CAS
530-85-8- Standard SMILES
O=C(O)C#Cc1ccccc1[N+](=O)[O-]- InChIKey
KVOGJHABINNFCY-UHFFFAOYSA-N- Molecular formula
- C9H5NO4
- Average molar mass
- 191.14 g/mol
- Monoisotopic mass
- 191.02185764
Names & identifiers
- Preferred name
- o-Nitrophenylpropiolic acid
- IUPAC
- 3-(2-nitrophenyl)prop-2-ynoic acid
- English name
- 2-Nitrophenylpropiolic acid
- Molecular formula
- C9H5NO4
- Molecular weight
- 191.14
Names & synonyms
530-85-8o-Nitrophenylpropiolic acid2-Propynoic acid, 3-(2-nitrophenyl)-3-(2-Nitrophenyl)-2-propynoic acidPropiolic acid, (o-nitrophenyl)-UNII-R95562375XEINECS 208-496-2NSC 20556NSC-20556R95562375XO-NITROPHENYLPROPIOLIC ACID [MI]3-{2-nitrophenyl}-2-propynoic acid
Show more names
RefChem:167281208-496-23-(2-Nitrophenyl)propiolic acid3-(2-nitrophenyl)prop-2-ynoic acid2-Nitrophenylpropiolic acido-NitrophenylpropiolsaureOprea1_581205SCHEMBL1652756
Database identifiers
- CAS
530-85-8- PubChem CID
- 68265
- DTXSID
DTXSID00870588- UNII
- R95562375X
- EC Number
- 208-496-2
- Nikkaji
- J7.402K
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 306
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 157 ° · ~157° with decompn
- Boiling point
- 326.87 °C · 326.87°C (rough estimate)
- Density
- 1.4625 · 1.4625 (rough estimate)
- refractive index
- 1.45 · 1.4500 (estimate)
- pka
- 1.52 · 1.52±0.10(Predicted)
- FDA UNII
- 95562375 X · R95562375X
Chemistry & industry
Applications
UsesAs a reagent for alkaloids and glucose.
Upstream & downstream products
Downstream products
Suppliers6 total
上海健超生物科技有限公司15021035486 18081542813 · [email protected]
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
上海琼燕医药科技有限公司086-021-15821262312 15821262312 · [email protected]
SHANGHAI YOUNG-CHEM CHEMICAL CO., LTD.13817489192 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…