4-Bromo-2-methylbenzoic acid
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4-Bromo-2-methylbenzoic acid
structure -
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CAS No:
68837-59-2
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Formula:
C8H7BrO2
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Chemical Name:
4-Bromo-2-methylbenzoic acid
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Synonyms:
Benzoic acid,4-bromo-2-methyl-;o-Toluic acid,4-bromo-;4-Bromo-2-methylbenzoic acid;4-Bromo-o-toluic acid;2-Methyl-4-bromobenzoic acid;NSC 243710
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CAS No:
4-Bromo-2-methylbenzoic acid Basic Attributes
215.04
215.04
2249816
272-437-7
243710
DTXSID40218940
2916399090
Characteristics
37.3
2.5
White to off-white crystalline powder
1.6±0.1 g/cm3
181-182 °C
310.1°C at 760 mmHg
141.3±24.6 °C
1.595
Insoluble in water.
Room temperature.
Safety Information
IRRITANT
UN 2811 6.1/PG 3
3
22-36/37/38
26-36/37/39-36
Xn,Xi
Harmful
P301 + P310-P305 + P351 + P338
H301-H319
|Danger|H301 (86.96%): 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 46 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Bromo-2-methylbenzoic acid Use and Manufacturing
4-bromo-2-methylbenzonitrile (1 mmol) was suspended in water (49 mL) and potassium hydroxide was added (50 mmol); the reaction mixture was stirred at reflux overnight. After cooling, the basic solution was washed with ethyl acetate (3 x 15 mL), acidified with hydrochloric acid (6M) and extracted with ethyl acetate (3 x 15 mL). The organic phase deriving from the acidic extraction was dried over anhydrous sodium sulfate and concentrated in vacuo, yielding the desired product as a white solid. Yield: 60percent. TLC (dichloromethane – methanol 9:1): R
Computed Properties
Molecular Weight:215.04
XLogP3:2.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:213.96294
Monoisotopic Mass:213.96294
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:158
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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