8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid

HCID 302872

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Basic information

CAS: 2786-05-2
Standard SMILES: O=C(O)c1cccc2c1oc1ccccc12
InChIKey: BSMAWCXKHJSJIB-UHFFFAOYSA-N
Molecular formula: C13H8O3
Average molar mass: 212.2 g/mol
Monoisotopic mass: 212.04734411

Names & identifiers

Preferred name: 8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid
IUPAC: dibenzofuran-4-carboxylic acid
English name: Dibenzofuran-4-carboxylic acid
Molecular formula: C13H8O3
Molecular weight: 212.2

Names & synonyms

8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acid8-Oxatricyclo(7.4.0.0,2,7)trideca-1(9),2(7),3,5,10,12-hexaene-6-carboxylic acidRefChem:548370877-909-1Dibenzofuran-4-carboxylic acid2786-05-2dibenzo[b,d]furan-4-carboxylic acid4-Dibenzofurancarboxylic acidMFCD00092335SCHEMBL783749DTXSID70307275ALBB-026103

Show more names

Dibenzofuran-4-carboxylic acid 97%8-oxatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6,10,12-he xaene-6-carboxylic acid

CS-D0495BBL003344NSC190611SBB037952STK803146Dibenzofuran-4-carboxylic acid, 97%AKOS003348857AB03310

Database identifiers

CAS: 2786-05-2
PubChem CID: 302872
DTXSID: DTXSID70307275
EC Number: 877-909-1
Nikkaji: J80.566A

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 289

Physicochemical properties

Melting point: 211 · 211-215 °C(lit.)
Boiling point: 425.7 · 425.7±18.0 °C(Predicted)
Density: 1.387 · 1.387±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: 30 mg/mlDMSO: · DMF: 30 mg/mlDMSO: 30 mg/mlEthanol: 1 mg/ml
form: solid
pka: 3.24 · 3.24±0.30(Predicted)
color: White to light yellow
InChI: InChI=1S/C13H8O3/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)
InChIKey: BSMAWCXKHJSJIB-UHFFFAOYSA-N
SMILES: O1C2=CC=CC=C2C2=CC=CC(C(O)=O)=C12
UNSPSC Code: 12352100 · 12352100
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
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

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%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Chemistry & industry

Applications

Uses4-Dibenzofurancarboxylic acid is one of the synthesis materials of polycyclic aromatic hydrocarbons (PAHs) and Schistosoma mansoni histone deacetylase 8 (smHDAC8) inhibitors[1][2].