3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER
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3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER
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CAS No:
106896-48-4
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Formula:
C8H8BrNO2
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Chemical Name:
3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER
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Synonyms:
methyl 3-amino-2-bromobenzoate;3-Amino-2-bromo-benzoic acid methyl ester;ACMC-1BTYS;Benzoic acid, 3-amino-2-bromo-, methyl ester;methyl 2-bromo-3-aminobenzoate;SCHEMBL5210612;CTK4A4841;DTXSID80544174;KS-00000NG6;ZINC2518225
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CAS No:
3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER Basic Attributes
230.06
228.97400
DTXSID80544174
2922499990
Safety Information
Ⅲ
6.1
2810
3
22-36/37/38
26
Xn
P261-P301 + P310-P305 + P351 + P338
H301-H315-H319-H335
|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 40 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER Use and Manufacturing
(a) methyl 3-amino-2-bromobenzoate To a 100 mL RB flask was added 3-amino-2-bromobenzoic acid (1.75g, 8.10 mmol), concentrated H2-Bromo-3-nitro-benzoic acid methyl ester (12.9 g, 49.5 MMOL) (prepared from 2-amino-3-nitro- benzoic acid as described by Webber E. S. et AL., see patent application number WO 01/16136 A2) and SNCI2 (42 g, 223 MMOL) were REFLUXED in methanol (225 mL, 0.2 M) and H20 (5.3 G, 243 MMOL) for 2 hours. After cooling at ambient temperature, diatomaceous earth (20 G) and DICHLOROMETHANE (1 L) were added followed with 3N aqueous sodium hydroxide (150 mL) with vigorous stirring. The mixture was filtered and the organic phase was washed with saturated aqueous sodium chloride. The organic solution was dried over sodium sulfate, filtered and all volatiles were removed under reduced pressure to afford Intermediate 5 (a) (11.4 G) in 98percent yield. 1H-NMR (d6-DMSO) : o 7. 12 (dd, 1H, J = 8. 1, 7. 5 Hz), 6.93 (dd, 1H, J = 8. 1, 1. 6 Hz), 6.80 (dd, 1H, J = 7.4, 1.6 Hz), 5.57 (s, 2H), 3.81 (s, 3H).b)' b)
Computed Properties
Molecular Weight:230.06
XLogP3:1.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:228.97384
Monoisotopic Mass:228.97384
Topological Polar Surface Area:52.3
Heavy Atom Count:12
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-AMINO-2-BROMO-BENZOIC ACID METHYL ESTER
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