5,6-Dimethoxy-3H-isobenzofuran-1-one

HCID 230460

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 531-88-4
Standard SMILES: COc1cc2c(cc1OC)C(=O)OC2
InChIKey: UKFAWRZYFYOXEG-UHFFFAOYSA-N
Molecular formula: C10H10O4
Average molar mass: 194.18 g/mol
Monoisotopic mass: 194.0579088

Names & identifiers

Preferred name: 5,6-Dimethoxy-3H-isobenzofuran-1-one
IUPAC: 5,6-dimethoxy-3H-2-benzofuran-1-one
English name: m-Meconin
Molecular formula: C10H10O4
Molecular weight: 194.18

Names & synonyms

5,6-DIMETHOXY-3H-ISOBENZOFURAN-1-ONE759409-69-3DTXSID20282301RefChem:1072208DTXCID80233455531-88-45,6-Dimethoxyisobenzofuran-1(3H)-one5,6-dimethoxy-3H-2-benzofuran-1-oneMETAMECONINE5,6-dimethoxy-2-benzofuran-1(3H)-oneMacconineNSC25379

Show more names

SKL474m-Meconin5, 6-dimethoxy isobenzofuran-1 (3H) -ketone5,6-di Methoxy group isobenzofuran-1 (3H) - one5,6-di Methoxy group -3H-2-nenenebb benzofuran-1-one

MFCD000863135,6-Dimethoxyphthalide5,6-dimethoxy-1(3H)-Isobenzofuranone5,6-dimethoxy-1,3-dihydro-2-benzofuran-1-one5,6-dimethoxy-3 h-isobenzofuran-1-one5,6-dimethoxy-phthalide1(3H)-Isobenzofuranone, 5,6-dimethoxy-SPBio_001864

Database identifiers

CAS: 531-88-4、759409-69-3
PubChem CID: 230460
DTXSID: DTXSID501381117
ChEMBL: CHEMBL1559465
ChEBI: CHEBI:113547
EC Number: 675-313-4
Nikkaji: J260.131A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 228

Experimental & physicochemical properties

Collision Cross Section · 2 items

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

135.84 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；131.3 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；156.31 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；146.43 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Melting point: 155 · 155-157 °C
Boiling point: 403 · 403.0±45.0 °C(Predicted)
Density: 1.26 · 1.260±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Chloroform, Ethyl Acetate
form: Solid
color: Pale Yellow
InChI: InChI=1S/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
InChIKey: UKFAWRZYFYOXEG-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(OC)C(OC)=C2)CO1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

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