Basic information
- CAS
52101-39-0- Standard SMILES
COC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1- InChIKey
AJKRLFVGAWNBKP-UHFFFAOYSA-N- Molecular formula
- C18H13NO5
- Average molar mass
- 323.3 g/mol
- Monoisotopic mass
- 323.07937252
Overview
structure in first source
Names & identifiers
- Preferred name
- Methyl 5-nitro-3,4-diphenylfuran-2-carboxylate
- IUPAC
- methyl 5-nitro-3,4-diphenylfuran-2-carboxylate
- English name
- methyl 5-nitro-3,4-diphenylfuran-2-carboxylate
- Molecular formula
- C18H13NO5
- Molecular weight
- 323.3
Names & synonyms
Methyl 5-nitro-3,4-diphenylfuran-2-carboxylate52101-39-03,4-Diphenyl-5-nitro-2-furancarboxylic acid methyl ester2-Furancarboxylic acid, 5-nitro-3,4-diphenyl-, methyl esterDTXSID102001102-FURANCARBOXYLIC ACID, 3,4-DIPHENYL-5-NITRO-, METHYL ESTERRefChem:925692DTXCID10122601M-5-N-3,4-DPFCMethyl 3,4-diphenyl-5-nitro-2-furoateU4U7PB6ETCNSC616361
Show more names
METHYL-3,4-DIPHENYL-5-NITRO-2-FUROATE
NSC-616361CCRIS 2153BRN 5609368UNII-U4U7PB6ETCCHEMBL2003461NIOSH/LV1821500Methyl 5-nitro-3,4-diphenyl-furoateNCI60_005060
Database identifiers
- CAS
52101-39-0- PubChem CID
- 40231
- DTXSID
DTXSID10200110- ChEMBL
CHEMBL2003461- UNII
- U4U7PB6ETC
- Nikkaji
- J69.825C
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 85.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Melting point
- 171 · 171-173 °C(Solv: acetone (67-64-1); water (7732-18-5))
- Boiling point
- 473.1 · 473.1±45.0 °C(Predicted)
- Density
- 1.28 · 1.280±0.06 g/cm3(Predicted)
- FDA UNII
- 4 U7PB6ETC · U4U7PB6ETC
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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