Basic information
- CAS
109407-76-3- Standard SMILES
O=C(O)c1ccccc1C1OC(=O)c2ccccc21- InChIKey
UBTNYTYIXDTYQT-UHFFFAOYSA-N- Molecular formula
- C15H10O4
- Average molar mass
- 254.24 g/mol
- Monoisotopic mass
- 254.0579088
Names & identifiers
- Preferred name
- 2-(3-Oxo-1,3-dihydro-2-benzofuran-1-YL)benzoic acid
- IUPAC
- 2-(3-oxo-1H-2-benzofuran-1-yl)benzoic acid
- English name
- 2-(3-Oxo-1,3-dihydro-2-benzofuran-1-yl)benzoic acid
- Molecular formula
- C15H10O4
- Molecular weight
- 254.24
Names & synonyms
2-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)benzoic acidRefChem:455857664-168-2109407-76-32-(3-Oxo-1,3-dihydroisobenzofuran-1-yl)benzoic acidBenzoic acid, o-phthalidyl-SCHEMBL28181843DTXSID10874638AKOS0243240952-(3-oxo-1H-isobenzofuran-1-yl)benzoic acido,o'-(Hydroxymethylene)dibenzoic acid, lactoneBenzoic acid, 2-(1,3-dihydro-3-oxo-1-isobenzofuranyl)-
Database identifiers
- CAS
109407-76-3- PubChem CID
- 458240
- DTXSID
DTXSID10874638- EC Number
- 664-168-2
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Boiling point
- 458 · 458.0±45.0 °C(Predicted)
- Density
- 1.39 · 1.390±0.06 g/cm3(Predicted)
- pka
- 3.67 · 3.67±0.36(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400-H302
- Precautionary statements
- 273 · P273-P391-P501-P264-P270-P301+P312-P330-P501
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H400-H302
- Precautionary statements
- P273-P391-P501-P264-P270-P301+P312-P330-P501
Chemistry & industry
Suppliers3 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Sigma-Aldrich Japan K.K.[email protected]
SIGMAALDRICH—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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