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CAS No.: | 111128-12-2 |
---|---|
Name: | 2-(4-Bromomethyl)phenylpropionic acid |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C10H11BrO2 |
Molecular Weight: | 243.1 |
Synonyms: | 2-[p-(Bromomethyl)phenyl]propionicacid;Benzeneacetic acid,4-(bromomethyl)-a-methyl-;2-[4-(Bromomethyl)Phenyl] propanoic acid; |
EINECS: | 627-148-4 |
Density: | 1.485 g/cm3 |
Melting Point: | 126-130 °C(lit.) |
Boiling Point: | 344.2 °C at 760 mmHg |
Flash Point: | 162 °C |
Appearance: | Beige-cream crystalline powder |
Hazard Symbols: | Xi,C |
Risk Codes: | 34-36/37/38 |
Safety: | 26-27-36/37/39-45-37/39 |
Transport Information: | UN 1759 8/PG 2 |
PSA: | 37.30000 |
LogP: | 2.76960 |
formaldehyd
hydratropic acid
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
With sulfuric acid; hydrogen bromide at 35 - 70℃; for 11h; Temperature; | 99% |
With sulfuric acid; hydrogen bromide at 35 - 90℃; for 11.5h; Temperature; | 96% |
Stage #1: formaldehyd; hydratropic acid With hydrogen bromide at 55 - 65℃; Stage #2: With sulfuric acid at 20 - 65℃; | 96% |
(R,S)-2-(4'-methylphenyl) propionic acid
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
With bromine; dibenzoyl peroxide In dichloromethane Reflux; | 92% |
With bromine; dibenzoyl peroxide In dichloromethane at 40℃; for 0.0416667h; Temperature; | 90% |
With hydrogen bromide; bromine In ethyl acetate at 20℃; for 2h; | 79% |
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In dichloromethane Solvent; Reflux; | 42.05 g |
With hydrogen bromide; dihydrogen peroxide; dibenzoyl peroxide In dichloromethane at 10 - 15℃; Irradiation; |
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
With tetra-(n-butyl)ammonium iodide; phosphonic acid diethyl ester In water; toluene at 5 - 85℃; for 6h; Reagent/catalyst; Inert atmosphere; | 85.3% |
trioxane
hydratropic acid
cetyltrimethylammonim bromide
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
With hydrogen bromide; acetic acid | |
With hydrogen bromide; acetic acid |
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1.1: toluene / 3 h / 35 - 75 °C 2.1: sodium hydroxide / 1 h / 80 °C 3.1: sodium hydroxide / 12.5 h / 105 °C / Reflux 3.2: 0.58 h / pH 3 4.1: sulfuric acid; hydrogen bromide / 11.5 h / 35 - 90 °C View Scheme |
phenylacetonitrile
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1.1: sodium methylate / methanol; toluene / 10 h / 20 °C 2.1: toluene / 3 h / 35 - 75 °C 3.1: sodium hydroxide / 1 h / 80 °C 4.1: sodium hydroxide / 12.5 h / 105 °C / Reflux 4.2: 0.58 h / pH 3 5.1: sulfuric acid; hydrogen bromide / 11.5 h / 35 - 90 °C View Scheme | |
Multi-step reaction with 3 steps 1: potassium carbonate / 15 h / 250 °C / 30003 Torr / Autoclave 2: sodium hydroxide; water / 8 h / 40 °C 3: sulfuric acid; hydrogen bromide / 11 h / 35 - 70 °C View Scheme |
2-methoxycarbonyl-2-phenylpropionitrile
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: sodium hydroxide / 1 h / 80 °C 2.1: sodium hydroxide / 12.5 h / 105 °C / Reflux 2.2: 0.58 h / pH 3 3.1: sulfuric acid; hydrogen bromide / 11.5 h / 35 - 90 °C View Scheme |
CH3C6H4CH(CH3)OH
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: triethylamine; calcium chloride / dichloromethane / 40 h 2: dimethyl sulfoxide / 18 h / 90 °C / Reflux 3: hydrogenchloride / 1 h / Reflux 4: hydrogen bromide; bromine / ethyl acetate / 2 h / 20 °C View Scheme | |
Multi-step reaction with 4 steps 1: thionyl chloride / toluene / Reflux 2: tetrabutylammomium bromide / toluene; water / 8 h / 60 - 70 °C 3: sodium hydroxide / 100 - 105 °C 4: dibenzoyl peroxide; bromine / dichloromethane / Reflux View Scheme |
1-(4-methylphenyl)ethyl 4-methylbenzenesulfonate
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: dimethyl sulfoxide / 18 h / 90 °C / Reflux 2: hydrogenchloride / 1 h / Reflux 3: hydrogen bromide; bromine / ethyl acetate / 2 h / 20 °C View Scheme |
para-methylacetophenone
2-(4-(bromomethyl)phenyl)propanoic acid
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: sodium tetrahydroborate / methanol 2: triethylamine; calcium chloride / dichloromethane / 40 h 3: dimethyl sulfoxide / 18 h / 90 °C / Reflux 4: hydrogenchloride / 1 h / Reflux 5: hydrogen bromide; bromine / ethyl acetate / 2 h / 20 °C View Scheme | |
Multi-step reaction with 5 steps 1: sodium tetrahydroborate / methanol / 15 - 35 °C 2: thionyl chloride / toluene / Reflux 3: tetrabutylammomium bromide / toluene; water / 8 h / 60 - 70 °C 4: sodium hydroxide / 100 - 105 °C 5: dibenzoyl peroxide; bromine / dichloromethane / Reflux View Scheme |
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The 2-[4-(Bromomethyl)phenyl] propanoic aci×d with CAS registry number of 111128-12-2 is also known as Benzeneacetic acid,4-(bromomethyl)-a-methyl-. The IUPAC name and product name are the same. It belongs to product categories of Aromatic Propionic Acids; Organic Acids; (Intermediate of loxoprofen); C10; Carbonyl Compounds; Carboxylic Acids. In addition, the formula is C10H11BrO2 and the molecular weight is 243.10. This chemical is a beige-cream crystalline powder and should be sealed in cool, dry place away from strong oxidants.
Physical properties about 2-[4-(Bromomethyl)phenyl] propanoic acid are: (1)ACD/LogP: 2.55; (2)ACD/LogD (pH 5.5): 1.32; (3)ACD/LogD (pH 7.4): -0.47; (4)ACD/BCF (pH 5.5): 2.97; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 33.8; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.3Å2; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 54.65 cm3; (14)Molar Volume: 163.6 cm3; (15)Polarizability: 21.66×10-24cm3; (16)Surface Tension: 49 dyne/cm; (17)Density: 1.485 g/cm3; (18)Flash Point: 162 °C; (19)Enthalpy of Vaporization: 62.08 kJ/mol; (20)Boiling Point: 344.2 °C at 760 mmHg; (21)Vapour Pressure: 2.54E-05 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. What's more, it causes burns. During using it, wear suitable protective clothing, gloves and eye/face protection. After using it, take off immediately all contaminated clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC(C1=CC=C(C=C1)CBr)C(=O)O
2. InChI: InChI=1S/C10H11BrO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
3. InChIKey: QQXBRVQJMKBAOZ-UHFFFAOYSA-N