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| CAS No.: | 6232-88-8 |
|---|---|
| Name: | 4-Bromomethylbenzoic acid |
| Article Data: | 56 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7BrO2 |
| Molecular Weight: | 215.046 |
| Synonyms: | p-Toluicacid, a-bromo- (6CI,7CI,8CI);4-(Bromomethyl)benzoic acid;4-Carboxybenzyl bromide;NSC 56891;p-(Bromomethyl)benzoic acid;p-Carboxybenzyl bromide;a-Bromo-p-toluic acid; |
| EINECS: | 228-343-3 |
| Density: | 1.635 g/cm3 |
| Melting Point: | 224-229 °C(lit.) |
| Boiling Point: | 328.8 °C at 760 mmHg |
| Flash Point: | 152.7 °C |
| Solubility: | Soluble in water. |
| Appearance: | white to beige crystalline powder |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 3261 |
| PSA: | 37.30000 |
| LogP: | 2.27970 |
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| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 6h; Reflux; | 100% |
| With sodium bromate; sodium hydrogensulfite In water; ethyl acetate | 90% |
| With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reflux; | 87% |
| Conditions | Yield |
|---|---|
| With carbon tetrabromide; oxygen In acetonitrile at 20℃; for 60h; UV-irradiation; | 91.3% |
| With carbon tetrabromide; oxygen In acetonitrile at 20℃; for 60h; Irradiation; | 75% |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide In water at 27℃; for 25h; Irradiation; | A 2 %Spectr. B 80% |
- 17201-43-3
4-cyanobenzyl bromide
- 6232-88-8
4-bromomethylbenzoic Acid
| Conditions | Yield |
|---|---|
| With hydrogen bromide for 5h; Heating; | 77.5% |
| With hydrogen bromide | |
| With hydrogenchloride |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 0.5h; Heating; | 72% |
| Conditions | Yield |
|---|---|
| With dibenzoyl peroxide In tetrachloromethane | A n/a B 67.7% |
- 99-94-5
p-Toluic acid
A
- 6232-88-8
4-bromomethylbenzoic Acid
B
- 100-21-0
terephthalic acid
C
- 7697-26-9
3-bromo-4-methylbenzoic acid
D
- 15561-46-3
p-acetoxymethyl benzoic acid
E
- 619-66-9
4-Carboxybenzaldehyde
F
- 100-51-6
benzyl alcohol
| Conditions | Yield |
|---|---|
| With cobalt(III) acetate; sodium bromide In water; trifluoroacetic acid at 72℃; for 2.5h; Product distribution; other oxidizing agents (Mn(III) triacetate, lead tetraacetate, cerium ammonium nitrate), other time and temperature.; | A 16.6% B 1.4% C 17.7% D 15.3% E 43.1% F 5.4% |
- 52780-16-2
4-bromomethylbenzoyl chloride
- 6232-88-8
4-bromomethylbenzoic Acid
| Conditions | Yield |
|---|---|
| With formic acid |
| Conditions | Yield |
|---|---|
| With formic acid at 30 - 35℃; |
- 99-94-5
p-Toluic acid
- 76-05-1
trifluoroacetic acid
A
- 6232-88-8
4-bromomethylbenzoic Acid
B
- 100-21-0
terephthalic acid
C
- 7697-26-9
3-bromo-4-methylbenzoic acid
D
- 15561-46-3
p-acetoxymethyl benzoic acid
E
- 619-66-9
4-Carboxybenzaldehyde
F
- 78504-88-8
4-(2,2,2-Trifluoro-acetoxymethyl)-benzoic acid
| Conditions | Yield |
|---|---|
| With cobalt(III) acetate; sodium bromide In water at 25℃; Product distribution; Concentration and the amount of Co(III) acetate, sodium bromide and water was tested; | A 53.6 % Chromat. B 4.9 % Chromat. C 1.0 % Chromat. D 0.8 % Chromat. E 7.6 % Chromat. F 0.8 % Chromat. |
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Specification
This chemical is called Benzoic acid, 4-(bromomethyl)-, and its systematic name is 4-(bromomethyl)benzoic acid. With the molecular formula of C8H7BrO2, its molecular weight is 215.05. The CAS registry number of this chemical is 6232-88-8. Additionally, its product categories are Acids and Derivatives; Halides; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Aromatics. It should be sealed in the cool and dry place.
Other characteristics of the Benzoic acid, 4-(bromomethyl)- can be summarised as followings: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): -0.32; (5)ACD/BCF (pH 5.5): 2.16; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.07; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 45.83 cm3; (15)Molar Volume: 131.4 cm3; (16)Polarizability: 18.16×10-24cm3; (17)Surface Tension: 55.2 dyne/cm; (18)Density: 1.635 g/cm3; (19)Flash Point: 152.7 °C; (20)Enthalpy of Vaporization: 60.3 kJ/mol; (21)Boiling Point: 328.8 °C at 760 mmHg; (22)Vapour Pressure: 7.45E-05 mmHg at 25°C.
Production method of this chemical: The Benzoic acid, 4-(bromomethyl)- could be obtained by the reactant of 4-methyl-benzoic acid. This reaction needs the reagent of 1,1,2,2,-tetrachloro-ethane, bromine.
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Uses of this chemical: The 4-hydroxymethyl-benzoic acid could be obtained by the reactant of Benzoic acid, 4-(bromomethyl)-. This reaction needs the reagent of H2O. The yield is 96 %. This reaction should be taken for 2 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: BrCc1ccc(C(=O)O)cc1
2.InChI: InChI=1/C8H7BrO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
3.InChIKey: CQQSQBRPAJSTFB-UHFFFAOYAU