Basic information
- CAS
5001-45-6- Standard SMILES
CC(ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O- InChIKey
MQTMHRXULFJFOC-UHFFFAOYSA-N- Molecular formula
- C16H9N5O11
- Average molar mass
- 447.27 g/mol
- Monoisotopic mass
- 447.02985612
Overview
resolving agent; RN given refers to cpd without isomeric designation; structure
Names & identifiers
- Preferred name
- alpha-(2,4,5,7-Tetranitro-9-fluorenyldieneaminooxy)propionic acid
- IUPAC
- 2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
- English name
- 2-(2,4,5,7-Tetranitro-9-fluorenylideneaminooxy)propionic acid
- Molecular formula
- C16H9N5O11
- Molecular weight
- 447.27
Names & synonyms
5001-45-6alpha-(2,4,5,7-Tetranitro-9-fluorenyldieneaminooxy)propionic acidRefChem:11103166069-40-72-(2,4,5,7-TETRANITRO-9-FLUORENYLIDENEAMINOOXY)PROPIONIC ACID2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid50874-31-2(-)-Alpha-(2,4,5,7-tetranitro-9-fluorenylideneaminoxy)propionic acid2-(2,4,5,7-Tetranitro-9-fluorenylideneaminooxy)propionicacid2-[(2,4,5,7-tetranitro-9-fluorenylidene)amino]oxypropanoic acidNSC54795NSC 54795
Show more names
R(+/-)2-(2,4,5,7-tetranitro-9-fluorenyloximino)propanoic acidR(+/-)2-(2,4,5,7-tetranitro-9-fluorenyloximino)propanoic acid(TAPA)TAPA / 2-(2,4,5,7-Tetranitro-9-fluorenylideneaminooxy)propionic acid2-(((2,4,5,7-tetranitro-9H-fluoren-9-ylidene)amino)oxy)propanoic acidPropanoic acid, 2-[[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)amino]oxy]-
SCHEMBL733623CHEMBL314151SCHEMBL7706860MQTMHRXULFJFOC-UHFFFAOYSA-NDTXSID901382400NSC-54795AKOS024318979DB-051873
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 242 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 800
Physicochemical properties
- Melting point
- 151 · 151-155℃
- Boiling point
- 709.144 · 709.144±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.939 · 1.939±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.598 · 2.598±0.10(predicted)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Chemistry & industry
Suppliers1 total
上海遐瑞医药科技有限公司+86 21 61551611
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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