Methyl 3-hydroxy-5-nitrobenzoate

HCID 239344

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Basic information

CAS: 55076-32-9
Standard SMILES: COC(=O)c1cc(O)cc([N+](=O)[O-])c1
InChIKey: HTYJYEKZUXJKKW-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: Methyl 3-hydroxy-5-nitrobenzoate
IUPAC: methyl 3-hydroxy-5-nitrobenzoate
English name: methyl 3-hydroxy-5-nitro-benzoate
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

Methyl 3-hydroxy-5-nitrobenzoate55076-32-9methyl 3-hydroxy-5-nitro-benzoateBenzoic acid, 3-hydroxy-5-nitro-, methyl esterMFCD00463877NSC44299Oprea1_584958SCHEMBL708988DTXSID10286232methyl3-hydroxy-5-nitro-benzoatemethyl 5-hydroxy-3-nitrobenzoateNSC-44299

Show more names

3-hydroxy-5-nitrobenzoic acid, methyl ester

STK366081AKOS005442449DS-4687SY1038153-hydroxy-5-nitrobenzoic acid methyl esterCS-0035962ST51058722EN300-191536

Database identifiers

CAS: 55076-32-9
PubChem CID: 239344
DTXSID: DTXSID10286232

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 92.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 236

Physicochemical properties

Melting point: 154 · 154-156 °C
Boiling point: 377.2 · 377.2±27.0 °C(Predicted)
Density: 1.432 · 1.432±0.06 g/cm3(Predicted)
pka: 7.52 · 7.52±0.10(Predicted)
form: powder
color: Light yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918290090 · 2918290090

Safety & regulation

Safety data

hs_code: 2918290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl 3-hydroxy-5-nitrobenzoate is a derivative of benzoic acid (B203900). Methyl 3-hydroxy-5-nitrobenzoate is used in synthetic preparations.