Benzoic acid, 4-[(nitrooxy)methyl]-, pentafluorophenyl ester
Basic information
- CAS
874446-96-5- Standard SMILES
O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CO[N+](=O)[O-])cc1- InChIKey
CEVHKUKYWJLAMM-UHFFFAOYSA-N- Molecular formula
- C14H6F5NO5
- Average molar mass
- 363.19 g/mol
- Monoisotopic mass
- 363.0166131
Names & identifiers
- Preferred name
- Benzoic acid, 4-[(nitrooxy)methyl]-, pentafluorophenyl ester
- IUPAC
- (2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
Names & synonyms
Benzoic acid, 4-[(nitrooxy)methyl]-, pentafluorophenyl ester874446-96-5SCHEMBL3536594DTXSID10470215Pentafluorophenyl 4-[(nitrooxy)methyl]benzoate
Database identifiers
- CAS
874446-96-5- PubChem CID
- 11660547
- DTXSID
DTXSID10470215
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 469
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Compound notes
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