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| CAS No.: | 88-65-3 |
|---|---|
| Name: | 2-Bromobenzoic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5BrO2 |
| Molecular Weight: | 201.019 |
| Synonyms: | Benzoic acid, o-bromo-;Benzoic acid, 2-bromo-;o-Bromobenzoic acid;2-Bromobenzoate;o-Bromobenzoicacid; |
| EINECS: | 201-848-6 |
| Density: | 1.701 g/cm3 |
| Melting Point: | 146-151 °C |
| Boiling Point: | 296.4 °C at 760 mmHg |
| Flash Point: | 133.1 °C |
| Solubility: | slightly soluble in water |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38-36-37/38 |
| Safety: | 26-36-24/25-37/39 |
| PSA: | 37.30000 |
| LogP: | 2.14730 |
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| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In ethanol at 10 - 20℃; for 1.08333h; | 100% |
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 99% |
- 23975-63-5
1-(2-bromophenyl)-4,4,4-trifluorobutane-1,3-dione
- 88-65-3
2-bromobenzoic-acid
| Conditions | Yield |
|---|---|
| With oxygen; sodium hydrogencarbonate In acetonitrile for 4h; Molecular sieve; Irradiation; | 96% |
| Conditions | Yield |
|---|---|
| With ruthenium trichloride; sodium hypochlorite; tetrabutylammomium bromide In 1,2-dichloro-ethane at 25℃; for 2h; | 95% |
| With ruthenium trichloride; sodium hypochlorite; tetrabutylammomium bromide In 1,2-dichloro-ethane at 25℃; for 2h; Rate constant; pH 9; | 95% |
| With potassium acetate In water | 93.2% |
| Conditions | Yield |
|---|---|
| With oxygen; Langlois reagent In acetonitrile at 25℃; under 760.051 Torr; for 12h; Irradiation; Green chemistry; | 95% |
| With tert.-butylhydroperoxide; potassium tert-butylate In water at 60℃; for 5h; | 90% |
| With oxygen at 120℃; for 5h; Neat (no solvent); | 85% |
- 18982-54-2
o-bromobenzyl alcohol
- 88-65-3
2-bromobenzoic-acid
| Conditions | Yield |
|---|---|
| With sodium bromate; sodium hydrogen sulfate In acetonitrile for 20h; Heating; | 95% |
| With Langlois reagent In acetonitrile at 25℃; for 12h; Irradiation; Sealed tube; | 91% |
| With 3,5-Lutidine; 4-acetylamino-2,2,6,6-tetramethylpiperidine-N-oxyl; sodium persulfate; tris(2,2'‐bipyridine)ruthenium(II) hexafluorophosphate In water; acetonitrile at 20℃; for 48h; Sealed tube; Irradiation; | 75% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-bromostyrene With tert.-butylhydroperoxide; iron(III) chloride hexahydrate; sodium hydroxide In water at 80℃; for 10h; Stage #2: With hydrogenchloride In water at 20℃; | 95% |
| With Oxone; 2-iodo-3,4,5,6-tetramethylbenzoic acid In water; acetonitrile for 24h; | 81% |
| With Oxone In water; acetonitrile for 24h; Reflux; | 77% |
- 88-65-3
2-bromobenzoic-acid
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; potassium tert-butylate In water at 80℃; for 8h; | 94% |
| Conditions | Yield |
|---|---|
| With potassium bromide; potassium acetate | 92.7% |
- 88-65-3
2-bromobenzoic-acid
| Conditions | Yield |
|---|---|
| With iodine; dimethyl sulfoxide at 180℃; for 0.0833333h; Inert atmosphere; Microwave irradiation; | 92% |
- 88-65-3
2-bromobenzoic-acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 100℃; for 9h; Reflux; chemoselective reaction; | 92% |
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Consensus Reports
Specification
The IUPAC name of this chemical is 2-bromobenzoic acid. With the CAS registry number 88-65-3, it is also named as Benzoic acid, 2-bromo-. The product's categories are Aromatic Compounds; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Organic Acids; Acids & Esters; Bromine Compounds; C7; Carbonyl Compounds; Carboxylic Acids. It is white to light yellow crystal powder which is soluble in alcohol, ether, acetone, chloroform and hot water, slightly soluble in cold water. When heated to decomposition it emits toxic vapors of Br−. Additionally, this chemical should be sealed in the container.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.38; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 40.87 cm3; (14)Molar Volume: 118.1 cm3; (15)Polarizability: 16.2×10-24 cm3; (16)Surface Tension: 53.7 dyne/cm; (17)Enthalpy of Vaporization: 56.62 kJ/mol; (18)Vapour Pressure: 0.000649 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 199.947292; (21)MonoIsotopic Mass: 199.947292; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 10; (24)Complexity: 136.
Preparation of 2-Bromobenzoic acid: It can be obtained by 1-bromo-2-methyl-benzene. This reaction should react at 350 °C.
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Uses of 2-Bromobenzoic acid: It is used in organic synthesis. For example: it can react with 1-(4-amino-phenyl)-ethanone to get N-(4-acetyl-phenyl)-anthranilic acid. This reaction needs reagent potassium carbonate, copper(I) chloride, catalytic agent copper powder and solvent dimethylformamide at temperature of 140-145 °C. The reaction time is 6 hours. The yield is 76%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)c1ccccc1Br
2. InChI:InChI=1/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
3. InChIKey:XRXMNWGCKISMOH-UHFFFAOYAG
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 7, 1953. |