Methyl 4-amino-3-methyl-5-nitrobenzoate
Basic information
- CAS
668276-44-6- Standard SMILES
COC(=O)c1cc(C)c(N)c([N+](=O)[O-])c1- InChIKey
DCBDOCUUDHFUSW-UHFFFAOYSA-N- Molecular formula
- C9H10N2O4
- Average molar mass
- 210.19 g/mol
- Monoisotopic mass
- 210.0640568
Names & identifiers
- Preferred name
- Methyl 4-amino-3-methyl-5-nitrobenzoate
- IUPAC
- methyl 4-amino-3-methyl-5-nitrobenzoate
- English name
- Benzoic acid, 4-amino-3-methyl-5-nitro-, methyl ester (9CI)
- Molecular formula
- C9H10N2O4
- Molecular weight
- 210.19
Names & synonyms
METHYL 4-AMINO-3-METHYL-5-NITROBENZOATE668276-44-6Benzoic acid, 4-amino-3-methyl-5-nitro-, methyl ester (9CI)MFCD160367124-Amino-3-methyl-5-nitro-benzoic acid methyl estermethyl 3-nitro-4-amino-5-methylbenzoatemethyl 4-amino-3-methyl-5-nitro-benzoatestarbld0009768SCHEMBL636992DCBDOCUUDHFUSW-UHFFFAOYSA-NDTXSID701280204AKOS027411943
Show more names
Benzoic acid, 4-amino-3-methyl-5-nitro-, methyl ester
SB79038CS-16725SY059822DB-431279CS-0102745D76306F6060313-nitro-4-amino-5-methyl-benzoic acid methyl ester
Database identifiers
- CAS
668276-44-6- PubChem CID
- 21098151
- DTXSID
DTXSID701280204
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 98.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Boiling point
- 406.1 · 406.1±40.0 °C(Predicted)
- Density
- 1.332 · 1.332±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- -2.77 · -2.77±0.25(Predicted)
- Appearance
- Light yellow to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362
Related reactions
2 records
Compound notes
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