| Identification | More | [Name]
Methyl 4-amino-3-bromobenzoate | [CAS]
106896-49-5 | [Synonyms]
4-AMINO-3-BROMO-BENZOIC ACID METHYL ESTER
METHYL 4-AMINO-3-BROMOBENZOATE
Methyl 4-amino-3-bromobenzoate 98%
Methyl 4-amino-3-bromobenzoate, GC 98%
BENZOIC ACID, 4-AMINO-3-BROMO-, METHYL ESTER | [Molecular Formula]
C8H8BrNO2 | [MDL Number]
MFCD01861385 | [Molecular Weight]
230.06 | [MOL File]
106896-49-5.mol |
| Chemical Properties | Back Directory | [Appearance]
brown crystalline powder | [Melting point ]
105-109 °C | [Boiling point ]
334.2±22.0 °C(Predicted) | [density ]
1.6270 (rough estimate) | [refractive index ]
1.6120 (estimate) | [storage temp. ]
Keep in dark place,Inert atmosphere,2-8°C | [form ]
Crystalline Powder | [pka]
0.41±0.10(Predicted) | [color ]
Brown | [InChI]
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,10H2,1H3 | [InChIKey]
AIUWAOALZYWQBX-UHFFFAOYSA-N | [SMILES]
C(OC)(=O)C1=CC=C(N)C(Br)=C1 | [CAS DataBase Reference]
106896-49-5(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36:Irritating to the eyes.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves .
S37/39:Wear suitable gloves and eye/face protection . | [RIDADR ]
UN 2811 6.1/PG 3
| [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HS Code ]
29163100 |
| Hazard Information | Back Directory | [Chemical Properties]
brown crystalline powder | [Synthesis]
General procedure for the preparation of methyl 4-amino-3-bromobenzoate: methyl 4-aminobenzoate (17 g, 0.1 mol) was dissolved in chloroform (250 mL). N-bromosuccinimide (20 g, 0.1 mol) was added slowly at 0 °C and the reaction mixture was stirred continuously for 3 h at this temperature. After completion of the reaction, the solvent was removed by distillation. Ethyl acetate (100 mL) was added to the residue for dissolution. Subsequently, the mixture was washed with aqueous sodium chloride to remove water-soluble impurities. The organic layer was separated and dried with anhydrous magnesium sulfate. After filtration, the product was purified by recrystallization from hexane to give the final methyl 4-amino-3-bromobenzoate (24.3 g, 93% yield). [1368] NMR data: 1H-NMR (CDCl3) δ 8.11 (1H, d), 7.79-7.77 (1H, m), 6.72 (1H, d), 4.51 (2H, br s), 3.85 (3H, s). | [References]
[1] Journal of Organic Chemistry, 2014, vol. 79, # 21, p. 10410 - 10416
[2] Patent: WO2010/93191, 2010, A2. Location in patent: Paragraph 1365-1368
[3] Organic Letters, 2015, vol. 17, # 12, p. 2886 - 2889
[4] European Journal of Medicinal Chemistry, 2011, vol. 46, # 7, p. 2930 - 2936
[5] Synthesis (Germany), 2013, vol. 45, # 11, p. 1497 - 1504 |
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