4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

HCID 713937CAS 56671-28-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1coc2c1C(=O)CCC2
InChIKey: FABBWECRHZNMDQ-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Overview

4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acid is a member of benzofurans.

Names & identifiers

Preferred name: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
IUPAC: 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acid
English name: 4-OXO-4,5,6,7-TETRAHYDROBENZO[B]FURAN-3-CARBOXYLIC ACID
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acidDTXSID80351926RefChem:1071354DTXCID2030299256671-28-44-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid4-Oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylic acidMFCD000521704-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylic acidMaybridge1_0077454-oxo-5,6,7-trihydrobenzo[1,2-b]furan-3-carboxylic acidOprea1_302148

Show more names

AKOS BBS-00000134BUTTPARK 29\08-32IFLAB-BB F1901-00744 5 6 7-TETRAHYDRO-4-OXOBENZOFURAN-3- &4,5,6,7-Tetrahydro-4-oxobenzofuran-3-caroxylic acid4,5,6,7-tetrahydro-4-oxo-3-benzofurancarboxylicacid4-OXO-4,5,6,7-TETRAHYDROCOUMARONE-3-CARBOXYLIC ACID4,5,6,7-Tetrahydro-4-oxobenzofuran-3-carboxylic acid

SCHEMBL7606524-oxo-6,7-dihydro-5H-benzofuran-3-carboxylic acid4-Oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylicacidorb3029233HMS563I01PDK0422CHEBI:183334FABBWECRHZNMDQ-UHFFFAOYSA-N

Database identifiers

CAS: 56671-28-4
PubChem CID: 713937
DTXSID: DTXSID80351926
ChEBI: CHEBI:183334
EC Number: 637-192-6
Nikkaji: J28.173E

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 67.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 140 °C · 140 °C
Boiling point: 383.5 · 383.5±42.0 °C(Predicted)
Density: 1.406 · 1.406±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.74 · 3.74±0.20(Predicted)
Appearance: Off-white to yellow Solid
CAS DataBase Reference: 56671 · 56671-28-4
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Corrosive
HazardClass: IRRITANT
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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.