Basic information
- CAS
634198-01-9- Standard SMILES
COc1cc([N+](=O)[O-])c(C(=O)OCc2ccccc2)cc1OCc1ccccc1- InChIKey
PIGMVSQKERHIGF-UHFFFAOYSA-N- Molecular formula
- C22H19NO6
- Average molar mass
- 393.4 g/mol
- Monoisotopic mass
- 393.12123733
Names & identifiers
- Preferred name
- Benzyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate
- IUPAC
- benzyl 4-methoxy-2-nitro-5-phenylmethoxybenzoate
- English name
- 5-Benzyloxy-4-Methoxy-2-nitro-benzoic acid benzyl ester
- Molecular formula
- C22H19NO6
- Molecular weight
- 393.39
Names & synonyms
Benzyl 5-(benzyloxy)-4-methoxy-2-nitrobenzoate634198-01-9Benzyl5-(benzyloxy)-4-methoxy-2-nitrobenzoateSCHEMBL874114SCHEMBL29729282DTXSID70731637PIGMVSQKERHIGF-UHFFFAOYSA-NDB-3424695-Benzyloxy-4-Methoxy-2-nitro-benzoic acid benzyl esterBenzoic acid, 4-methoxy-2-nitro-5-(phenylmethoxy)-, phenylmethyl ester
Database identifiers
- CAS
634198-01-9- PubChem CID
- 59362000
- DTXSID
DTXSID70731637
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 90.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 524
Physicochemical properties
- Boiling point
- 573.3 · 573.3±45.0 °C(Predicted)
- Density
- 1.274 · 1.274±0.06 g/cm3(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers1 total
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
8 records
Compound notes
Loading…