Basic information
- CAS
885949-38-2- Standard SMILES
COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc(C=O)cc1- InChIKey
WERIKBPHHNHSCC-UHFFFAOYSA-N- Molecular formula
- C16H13NO6
- Average molar mass
- 315.28 g/mol
- Monoisotopic mass
- 315.07428713
Names & identifiers
- Preferred name
- Methyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzenecarboxylate
- IUPAC
- methyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzoate
- English name
- Methyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzoate
- Molecular formula
- C16H13NO6
- Molecular weight
- 315.28
Names & synonyms
885949-38-2Methyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzenecarboxylateMethyl 2-((4-formylphenoxy)methyl)-3-nitrobenzoatemethyl 2-[(4-formylphenoxy)methyl]-3-nitrobenzoateMFCD06200975SCHEMBL13220869DTXSID20377246AKOS005070595CS-03306254Y-5060Methyl2-((4-formylphenoxy)methyl)-3-nitrobenzoatemethyl 2-[(4-formylphenoxy)methyl]-3-nitro-benzoate
Show more names
Benzoic acid, 2-[(4-formylphenoxy)methyl]-3-nitro-, methyl ester
Database identifiers
- CAS
885949-38-2- PubChem CID
- 2764005
- DTXSID
DTXSID20377246
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 98.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Melting point
- 63 · 63-65
- Boiling point
- 510.3 · 510.3±45.0 °C(Predicted)
- Density
- 1.338 · 1.338±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Note
- Irritant
- HS Code
- 2921490090 · 2921490090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2921490090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_note
- Irritant
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers1 total
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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