Methyl 2,3-Dihydroxybenzoate

HCID 75484

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Basic information

CAS: 2411-83-8
Standard SMILES: COC(=O)c1cccc(O)c1O
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
Molecular formula: C8H8O4
Average molar mass: 168.15 g/mol
Monoisotopic mass: 168.04225874

Overview

Methyl 2,3-dihydroxybenzoate has been reported in Cedronella canariensis with data available.

Names & identifiers

Preferred name: Methyl 2,3-Dihydroxybenzoate
IUPAC: methyl 2,3-dihydroxybenzoate
English name: methyl 2,3-dihydroxybenzoate
Molecular formula: C8H8O4
Molecular weight: 168.15

Names & synonyms

Methyl 2,3-dihydroxybenzoate2411-83-8o-Pyrocatechuic acid, methyl esterBenzoic acid, 2,3-dihydroxy-, methyl esterDTXSID20178836EINECS 219-317-2AI3-20956Methyl 2NSC 1741473-Dihydroxybenzoate3-Dihydroxybenzoic acidRefChem:157211

Show more names

Fluopyram Impurity 72,3-Dihydroxy methyl benzoateMethyl2,3-Dihydroxybenzoate>2,3-dihydroxybenzoic acid Methyl

DTXCID80101327Methyl 2,3-dihydroxybenzoic acid219-317-2DOAJWTSNTNAEIY-UHFFFAOYSA-N2,3-Dihydroxybenzoic Acid Methyl EsterMFCD000395202,3-Dihydroxy-benzoic acid methyl esterMethyl 2,3-dihydroxy-benzoate

Database identifiers

CAS: 2411-83-8
PubChem CID: 75484
DTXSID: DTXSID20178836
ChEMBL: CHEMBL448062
UNII: VFY35H6NLB
EC Number: 219-317-2
Nikkaji: J216.055B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 78 to · 78.0 to 82.0 °C
Boiling point: 96 °C/3.5mmHg · 96°C/3.5mmHg(lit.)
Density: 1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 8.98 · 8.98±0.10(Predicted)
color: White to Gray to Red
InChI: InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(O)=C1O
LogP: 2.06 · 2.060 (est)
CAS DataBase Reference: 2411 · 2411-83-8
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
HS Code: 2918290090 · 2918290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code: 2918290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

UsesAs a natural product, methyl 2,3-dihydroxybenzoate shows promise as a biofungicide for the control of plant diseases and is a potential alternative to chemical fungicides.