3-BROMO-2-METHOXYBENZOIC ACID 97
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3-BROMO-2-METHOXYBENZOIC ACID 97
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CAS No:
101084-39-3
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Formula:
C8H7BrO3
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Chemical Name:
3-BROMO-2-METHOXYBENZOIC ACID 97
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Synonyms:
3-bromo-2-methoxybenzoic acid;Benzoic acid, 3-bromo-2-methoxy-;NSC76704;5-Chloronicotinitrile;KSC494M4D;SCHEMBL184917;2-methoxy-3-bromobenzoic acid;ACMC-2097u4;CTK3J4641;DTXSID20291594
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CAS No:
3-BROMO-2-METHOXYBENZOIC ACID 97 Basic Attributes
231.0443
229.957855
76704
DTXSID20291594
2918990090
Characteristics
46.5
2.1
1.625±0.06 g/cm3(Predicted)
121-123
327.6±27.0 °C(Predicted)
151.9±23.7 °C
1.584
Keep Cold
8.11E-05mmHg at 25°C
Safety Information
Ⅲ
6.1
UN28116.1/PG3
3
25
45
Xi,T
Irritant/Keep Cold
P301 + P310
H301
|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.
3-BROMO-2-METHOXYBENZOIC ACID 97 Use and Manufacturing
Compound XI (360 g, 1.65 mol) was added to the reaction vessel, acetone (1.8 L) was added, dissolved in anhydrous potassium carbonate(552 g, 4.0 mol) was slowly added dropwise dimethylsulfate (443 g, 3.50 mol). After refilling, reflow to TLC to show that the material disappears. The solid phase was washed with acetone and the combined organic phases were concentrated, diluted with ethyl acetate, washed with water, washed with saturated brine and dried over anhydrous sodium sulfate. The desired compound X (355 g, 94percent) was concentrated by filtration to give the next step directly.
Computed Properties
Molecular Weight:231.04
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:229.95786
Monoisotopic Mass:229.95786
Topological Polar Surface Area:46.5
Heavy Atom Count:12
Complexity:172
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3-BROMO-2-METHOXYBENZOIC ACID 97
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