Basic information
- CAS
5307-17-5- Standard SMILES
COC(=O)c1cccc(OC)c1[N+](=O)[O-]- InChIKey
FDQQRLPHAAICCR-UHFFFAOYSA-N- Molecular formula
- C9H9NO5
- Average molar mass
- 211.17 g/mol
- Monoisotopic mass
- 211.04807239
Names & identifiers
- Preferred name
- Benzoic acid, 3-methoxy-2-nitro-, methyl ester
- IUPAC
- methyl 3-methoxy-2-nitrobenzoate
- English name
- Methyl 3-methoxy-2-nitrobenzoate
- Molecular formula
- C9H9NO5
- Molecular weight
- 211.17
Names & synonyms
Methyl 3-methoxy-2-nitrobenzoate5307-17-5Benzoic acid, 3-methoxy-2-nitro-, methyl esterm-Anisic acid, 2-nitro-, methyl esterDTXSID10201147RefChem:327231DTXCID10123638FDQQRLPHAAICCR-UHFFFAOYSA-NMFCD00051968Methyl 2-Nitro-m-anisatemethyl 3-methoxy-2-nitro-benzoateSCHEMBL2521491
Show more names
RARECHEM AL BF 0677Benzoic acid, 3-METHYL 2-NITRO-M-ANISATE3-Methoxy-2-nitromethylbenzoateMethyl-2-nitro-3-methoxybenzoateMethyl3-Methoxy-2-nitrobenzoate>2-NITRO-M-ANISIC ACID METHYL ESTER
HMS547I12AKOS015998598CCG-235229CB11470SY041189BIM-0008596.P001METHYL3-METHOXY-2-NITROBENZOATE3-Methoxy-2-nitrobenzoic Acid Methyl Ester
Database identifiers
- CAS
5307-17-5- PubChem CID
- 79195
- DTXSID
DTXSID10201147- Nikkaji
- J117.038D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 142 · 142-144°C
- Boiling point
- 325.4 · 325.4±22.0 °C(Predicted)
- Density
- 1.294 · 1.294
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Light yellow
- Water Solubility
- Insoluble in water.
- BRN
- 2697098 · 2697098
- InChI
- InChI=1S/C9H9NO5/c1-14-7-5-3-4-6(9(11)15-2)8(7)10(12)13/h3-5H,1-2H3
- InChIKey
- FDQQRLPHAAICCR-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=CC(OC)=C1[N+]([O-])=O
- Safety Statements
- 22 · 22-24/25
- HS Code
- 2918.99 · 2918.99.4700
Safety & regulation
Safety data
- hs_code
- 2918.99.4700
- safety_code
- 22-24/25
Chemistry & industry
Applications
UsesMethyl 3-methoxy-2-nitrobenzoate is used as Pharmaceutical intermediates.
Upstream & downstream products
Downstream products
Suppliers81 total
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Related reactions
8 records
Compound notes
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