CAS 4792-29-4 1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid (HCID 78517)

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Basic information

CAS: 4792-29-4
Standard SMILES: O=C(O)c1ccc2c(c1)COC2=O
InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
Molecular formula: C9H6O4
Average molar mass: 178.14 g/mol
Monoisotopic mass: 178.02660867

Names & identifiers

Preferred name: 1,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acid
IUPAC: 1-oxo-3H-2-benzofuran-5-carboxylic acid
English name: 5-Carboxyphthalide
Molecular formula: C9H6O4
Molecular weight: 178.14

Names & synonyms

4792-29-41,3-Dihydro-1-oxoisobenzofuran-5-carboxylic acidDTXSID00197348EINECS 225-343-51,3-dihydro-1-oxo-5-isobenzofurancarboxylic acidRefChem:414435DTXCID10119839225-343-55-Carboxyphthalide1-Oxo-1,3-dihydroisobenzofuran-5-carboxylic acid1-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid5-Isobenzofurancarboxylic acid, 1,3-dihydro-1-oxo-

Show more names

AKOS BC-02885-Carboxy pthalide5-Carboxyl-phthalide5-CARBOXYPHTALIDACID5-Carboxyphthalide 97%5-CARBOXYPHTHALID ACID

1-oxo-3H-2-benzofuran-5-carboxylic acidMFCD041179715-Isobenzofurancarboxylicacid, 1,3-dihydro-1-oxo-Phthalide-5-carboxylic acidSCHEMBL14079771-Oxo-1,3-dihydroisobenzofuran-5-carboxylicacid5-Phthalancarboxylic acid, 1-oxo-F12521

Database identifiers

CAS: 4792-29-4
PubChem CID: 78517
DTXSID: DTXSID00197348

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 248

Physicochemical properties

Boiling point: 481.1 · 481.1±45.0 °C(Predicted)
Density: 1.502 · 1.502
storage temp.: Store at room temperature
pka: 3.73 · 3.73±0.20(Predicted)
form: solid
color: white
InChI: InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(C(O)=O)C=C2)CO1
CAS DataBase Reference: 4792 · 4792-29-4(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.