CAS 4741-63-3 6-Methoxyphthalide (HCID 330539)

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Basic information

CAS: 4741-63-3
Standard SMILES: COc1ccc2c(c1)C(=O)OC2
InChIKey: YEGQYRDJSUITQT-UHFFFAOYSA-N
Molecular formula: C9H8O3
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.04734412

Names & identifiers

Preferred name: 6-Methoxyphthalide
IUPAC: 6-methoxy-3H-2-benzofuran-1-one
English name: 6-Methoxy-3 H-isobenzofuran-1-one
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

6-Methoxyphthalide4741-63-3DTXSID40317624RefChem:543721DTXCID80268747661-443-96-METHOXY-3H-ISOBENZOFURAN-1-ONE6-methoxyisobenzofuran-1(3h)-one6-methoxy-3 h-isobenzofuran-1-one6-methoxy-3H-2-benzofuran-1-one6-METHOXY-1,3-DIHYDRO-2-BENZOFURAN-1-ONEMFCD00094746

Show more names

AKOS 212-926-Methoxyphthalid1(3H)-Isobenzofuranone,6-Methoxy-

6-Methoxy-2-benzofuran-1(3H)-oneNSC 3194766-MethoxyphtalideNSC319476SCHEMBL2315303SCHEMBL30080967YEGQYRDJSUITQT-UHFFFAOYSA-N6-methoxyisobenzofuran-1 (3H)-one

Database identifiers

CAS: 4741-63-3
PubChem CID: 330539
DTXSID: DTXSID40317624
EC Number: 661-443-9
Nikkaji: J2.445.169K

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 35.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 119.5 · 119.5-120 °C
Boiling point: 360.4 · 360.4±42.0 °C(Predicted)
Density: 1.262 · 1.262±0.06 g/cm3(Predicted)
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 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 (97.4%)

Safety data

risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313