3-Methoxycatechol (HCID 13622)

Overview

3-methoxycatechol is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It is functionally related to a pyrogallol.

Names & identifiers

Preferred name: 3-Methoxycatechol
IUPAC: 3-methoxybenzene-1,2-diol
English name: 3-METHOXYCATECHOL
Molecular formula: C7H8O3
Molecular weight: 140.14

Names & synonyms

3-METHOXYCATECHOL3-methoxybenzene-1,2-diol934-00-93-Methoxypyrocatechol2,3-Dihydroxyanisole1,2-Dihydroxy-3-methoxybenzene6-MethoxycatecholPyrogallol 1-methyl ether1,2-Benzenediol, 3-methoxy-Pyrocatechol, 3-methoxy-Pyrogallol 1-monomethyl ether1-O-Methylpyrogallol

Show more names

3-methocycatecholNSC 66525AKOS 233-073-Methoxycatechol>3-Methoxycatechol,99%

DTXSID4020826DTXCID00826IC13U5393CNSC-66525CHEBI:141700RefChem:503246213-276-43-Methoxy-1,2-benzenediol

Database identifiers

CAS: 934-00-9
PubChem CID: 13622
DTXSID: DTXSID4020826
ChEMBL: CHEMBL1518159
ChEBI: CHEBI:141700
UNII: IC13U5393C
EC Number: 213-276-4
Nikkaji: J107.379F

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 105

Experimental & physicochemical properties

Ionization Efficiency · 6 items

Positive

0.79

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section · 2 items

124.48 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

124.7 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 38 · 38-43 °C (lit.)
Boiling point: 146 · 146-147 °C/15 mmHg (lit.)
Density: 1.27 · 1.270
refractive index: 1.4638 · 1.4638 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
pka: 9.42 · 9.42±0.10(Predicted)
color: White to Off-White
BRN: 1909165 · 1909165
InChI: InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
InChIKey: LPYUENQFPVNPHY-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(OC)=C1O
LogP: 0.937 · 0.937 (est)
CAS DataBase Reference: 934 · 934-00-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 13 U5393C · IC13U5393C
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 9002750 · CZ9002750
HS Code: 29095000 · 29095000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information3-Methoxycatechol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: CZ9002750
hs_code: 29095000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Methoxycatechol is used to prepare polyphenolic deoxybenzoins as potential antioxidants and tyrosinase inhibitors.

Upstream & downstream products

Upstream raw materials

Downstream products

3,4-Dimethoxyphenol 4-Ethylresorcinol 7-Methoxy-8-hydroxy-4-MethylcouMarin

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 3-methoxycatechol is a member of the class of catechols that is catechol in which a hydrogen that is ortho to one of the hydroxy groups has been replaced by a methoxy group. It displays agonistic activity against G protein-coupled receptor 35 (GPR35). It has a role as a G-protein-coupled receptor agonist. It is a member of catechols and an aromatic ether. It is functionally related to a pyrogallol.