| Identification | More | [Name]
DIMETHYL 5-BROMOISOPHTHALATE | [CAS]
51760-21-5 | [Synonyms]
5-BROMOISOPHTHALIC ACID DIMETHYL ESTER
DIMETHYL 5-BROMOBENZENE-1,3-DICARBOXYLATE
DIMETHYL 5-BROMOISOPHTHALATE
3-benzenedicarboxylicacid,5-bromo-dimethylester
DIMETHYL 5-BROMOISOPHTHALAT
5-Bromo-1,3-benzenedicarboxylic acid dimethyl ester | [EINECS(EC#)]
257-386-0 | [Molecular Formula]
C10H9BrO4 | [MDL Number]
MFCD00078709 | [Molecular Weight]
273.08 | [MOL File]
51760-21-5.mol |
| Chemical Properties | Back Directory | [Melting point ]
85-89 °C
| [Boiling point ]
150 °C | [density ]
1.505±0.06 g/cm3(Predicted) | [Fp ]
100 °C | [storage temp. ]
Inert atmosphere,Room Temperature | [form ]
powder to crystal | [color ]
White to Orange to Green | [Water Solubility ]
Insoluble in water. | [BRN ]
2375428 | [InChI]
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3 | [InChIKey]
QUJINGKSNJNXEB-UHFFFAOYSA-N | [SMILES]
C1(C(OC)=O)=CC(Br)=CC(C(OC)=O)=C1 | [CAS DataBase Reference]
51760-21-5(CAS DataBase Reference) | [EPA Substance Registry System]
Dimethyl 5-bromoisophthalate (51760-21-5) |
| Safety Data | Back Directory | [Hazard Codes ]
T,Xi | [Risk Statements ]
R25:Toxic if swallowed. | [Safety Statements ]
S45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) . | [RIDADR ]
UN 2811 6.1/PG 3
| [WGK Germany ]
3
| [TSCA ]
Yes | [HazardClass ]
IRRITANT | [PackingGroup ]
Ⅲ | [HS Code ]
29173910 |
| Hazard Information | Back Directory | [Chemical Properties]
White to beige to light yellow solid | [Uses]
Dimethyl 5-bromoisophthalate is used as pharmaceutical intermediate. | [Synthesis]
[Preparation of dimethyl 5-bromoisophthalate from 5-bromoisophthalic acid] To a 500 mL three-necked flask equipped with a mechanical stirrer and a Dimroth condenser, 110 g (0.45 mol) of 5-bromoisophthalic acid, 500 mL of anhydrous methanol, and 10 g of concentrated sulfuric acid were added sequentially. The reaction mixture was heated under reflux conditions with stirring for 6 hours. Upon completion of the reaction, the mixture was left to cool to room temperature, followed by slow dropwise addition to 1 L of distilled water. The mixture was centrifuged with 5 wt% aqueous sodium bicarbonate solution to pH 7-8. The precipitated white precipitate was collected by filtration and washed with 2 L of distilled water in two portions. The resulting white solid was placed in a vacuum drying oven and dried under reduced pressure at 50 °C for 48 h to give 109 g (0.4 mol) of dimethyl 5-bromoisophthalate in 89% yield. | [References]
[1] Patent: EP1346975, 2003, A1
[2] Patent: WO2014/20350, 2014, A1
[3] Patent: WO2014/20351, 2014, A1 |
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