CAS 713-52-0 Methyl 3-hydroxy-4-nitrobenzoate (HCID 294866)

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Basic information

CAS: 713-52-0
Standard SMILES: COC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIKey: UEGCRFNWTGYVKX-UHFFFAOYSA-N
Molecular formula: C8H7NO5
Average molar mass: 197.14 g/mol
Monoisotopic mass: 197.03242232

Names & identifiers

Preferred name: Methyl 3-hydroxy-4-nitrobenzoate
IUPAC: methyl 3-hydroxy-4-nitrobenzoate
English name: Methyl 3-hydroxy-4-nitrobenzoate
Molecular formula: C8H7NO5
Molecular weight: 197.14

Names & synonyms

methyl 3-hydroxy-4-nitrobenzoateDTXSID60304031RefChem:157484DTXCID90255163676-962-6713-52-0Benzoic acid, 3-hydroxy-4-nitro-, methyl esterMFCD000169973-hydroxy-4-nitrobenzoic acid methyl ester3-hydroxy-4-nitro-benzoic acid methyl estermethyl 3-hydroxy-4-nitro-benzoatemethyl3-hydroxy-4-nitronemzoate

Show more names

TIMTEC-BB SBB002401RARECHEM AL BF 0673Vibegron Impurity 103-HYDROXY-4-NITROMETHYLBENZOATEMethyl3-Hydroxy-4-nitrobenzoate>Methyl3-hydroxy-4-nitrobenzoate,98%4-Nitro-3-hydroxybenzoic acid methyl ester

NSC163972METHYL3-HYDROXY-4-NITROBENZOATEintermediate of LidocaineSCHEMBL2239305-methoxycarbonyl-2-nitrophenolCHEMBL1984852SCHEMBL29433264methyl-3-hydroxy-4-nitrobenzoate

Database identifiers

CAS: 713-52-0
PubChem CID: 294866
DTXSID: DTXSID60304031

Properties

Computed structural properties

XLogP: 2.3
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

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 90 · 90-91°C
Boiling point: 346.4 · 346.4±27.0 °C(Predicted)
Density: 1.432 · 1.432±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 6.05 · 6.05±0.13(Predicted)
color: Light yellow to Amber to Dark green
BRN: 2583832 · 2583832
CAS DataBase Reference: 713 · 713-52-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.