3-Methoxyphthalide
Basic information
- CAS
4122-57-0- Standard SMILES
COC1OC(=O)c2ccccc21- InChIKey
OIIJJGAFRGJQSQ-UHFFFAOYSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734411
Names & identifiers
- Preferred name
- 3-Methoxyphthalide
- IUPAC
- 3-methoxy-3H-2-benzofuran-1-one
- English name
- 3-Methoxy-1(3H)-isobenzofuranone
- Molecular formula
- C9H8O3
- Molecular weight
- 164.16
Names & synonyms
4122-57-03-Methoxyphthalide3-Methoxy-2-benzofuran-1(3H)-oneNSC-408564X2G3K5W48FRefChem:1068148677-566-63-Methoxyisobenzofuran-1(3H)-one3-Methoxy-1(3H)-isobenzofuranone3-methoxy-3H-2-benzofuran-1-oneMFCD016521963-methoxy-1,3-dihydro-2-benzofuran-1-one
Show more names
3-Methoxyphthalide>3-Methoxy-1(3H)-isobenzofuranone1(3H)-Isobenzofuranone, 3-methoxy-
3-methoxy-3H-isobenzofuran-1-oneNSC4085643-Methoxyphthalide; NSC 408564; 3-Methoxy-1(3H)-isobenzofuranone;3-Methoxy-2-benzofuran-1(3H)-one; 3-Methoxy-3H-isobenzofuran-1-oneNSC 408564SCHEMBL2631833SCHEMBL11106693DTXSID70875863OIIJJGAFRGJQSQ-UHFFFAOYSA-N
Database identifiers
- CAS
4122-57-0- PubChem CID
- 349017
- DTXSID
DTXSID70875863- UNII
- X2G3K5W48F
- EC Number
- 677-566-6
- Nikkaji
- J343.988G
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 190
Experimental & physicochemical properties
LogP1.0
Physicochemical properties
- Melting point
- 45 °C · 45 °C
- Boiling point
- 146 °C · 146 °C / 12mmHg
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White
- InChI
- InChI=1S/C9H8O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5,9H,1H3
- InChIKey
- OIIJJGAFRGJQSQ-UHFFFAOYSA-N
- SMILES
- C1(=O)C2=C(C=CC=C2)C(OC)O1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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%)
Safety data
- hs_code
- 2932990090
- 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
Chemistry & industry
Applications
Uses3-Methoxyisobenzofuran-1(3H)-one acts as a reagent for the synthesis of vitamin K and related naphthoquinones via demethoxycarbonylative cyclization and cascade Cope-retro-Wittig rearrangement.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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