| Identification | More | [Name]
1,4-Benzodioxan-2-carboxylic acid | [CAS]
3663-80-7 | [Synonyms]
1,4-BENZODIOXAN-2-CARBOXYLIC ACID
1,4-BENZODIOXANE-2-CARBOXYLIC ACID
2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID
2,3-DIHYDRO-BENZO[1,4]DIOXINE-2-CARBOXYLIC ACID
AKOS AUF2101
AKOS BBS-00006546
BUTTPARK 36\04-47
RARECHEM AL BO 1613
RAC 1,4-BENZODIOXANE-2-CARBOXYLIC ACID
2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic Aci
1,4-Benzodiozane-2-caboxylicacid
1,4-Benzodioxin-2-carboxylicacid, 2,3-dihydro- | [EINECS(EC#)]
609-276-2 | [Molecular Formula]
C9H8O4 | [MDL Number]
MFCD00084888 | [Molecular Weight]
180.16 | [MOL File]
3663-80-7.mol |
| Chemical Properties | Back Directory | [Appearance]
White To Off-White Solid | [Melting point ]
126-130 °C(lit.) | [Boiling point ]
347.2±41.0 °C(Predicted) | [density ]
1.379±0.06 g/cm3(Predicted) | [vapor pressure ]
0Pa at 25℃ | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
DMSO (Slightly), Methanol (Slightly) | [form ]
Solid | [pka]
2.69±0.20(Predicted) | [color ]
White to Off-White | [Water Solubility ]
7.63g/L at 20℃ | [λmax]
282nm(MeOH)(lit.) | [InChI]
InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11) | [InChIKey]
HMBHAQMOBKLWRX-UHFFFAOYSA-N | [SMILES]
O1C2=CC=CC=C2OCC1C(O)=O | [LogP]
0.5 at 20℃ | [CAS DataBase Reference]
3663-80-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S24/25:Avoid contact with skin and eyes . | [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HS Code ]
29329990 |
| Hazard Information | Back Directory | [Chemical Properties]
White To Off-White Solid | [Uses]
These Secondary Standards are qualified as Certified Reference Materials. These are suitable for use in several analytical applications including but not limited to pharma release testing, pharma method development for qualitative and quantitative analyses, food and beverage quality control testing, and other calibration requirements. | [Flammability and Explosibility]
Notclassified | [Synthesis]
The general procedure for the synthesis of 4-benzodioxane-2-carboxylic acid from (2,3-dihydrobenzo[b][1,4]dioxohexen-2-yl)methanol was carried out as follows: (2,3-dihydrobenzo[b][1,4]dioxohexen-2-yl)methanol was accurately weighed and dissolved in 0.3 N aqueous KOH (1.3 equiv). Potassium permanganate (KMnO4, 2.0 eq.) was slowly added under ice bath conditions at 0 °C. The reaction mixture was stirred at low temperature for about 10 minutes and then transferred to room temperature to continue stirring overnight. Upon completion of the reaction, the organic phase was extracted with dichloromethane and subsequently washed with water. The organic phase was dried over anhydrous sodium sulfate and concentrated under reduced pressure to give a white solid as the crude product of 4-benzodioxane-2-carboxylic acid. The crude product was purified by silica gel fast column chromatography, and the final pure product was obtained in 92.5% yield. | [References]
[1] Patent: CN105985328, 2016, A. Location in patent: Paragraph 0063; 0071; 0072 |
|
|