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CAS No.: | 7345-79-1 |
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Name: | 2-Bromocinnamic acid |
Article Data: | 47 |
Molecular Structure: | |
Formula: | C9H7BrO2 |
Molecular Weight: | 227.057 |
Synonyms: | 2-Propenoicacid, 3-(2-bromophenyl)-, (E)-;Cinnamic acid, o-bromo-, (E)- (8CI);(2E)-3-(2-Bromophenyl)-2-propenoic acid;(E)-3-(2-Bromophenyl)-2-propenoicacid;2-Bromo-trans-cinnamic acid;trans-2-Bromocinnamic acid; |
EINECS: | 231-353-0 |
Density: | 1.607 g/cm3 |
Melting Point: | 215 °C |
Boiling Point: | 340 °C at 760 mmHg |
Flash Point: | 159.4 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 2.54690 |
Conditions | Yield |
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With 1,8-diazabicyclo[5.4.0]undec-7-ene; 3-amino propanoic acid In ethanol at 20℃; Knoevenagel-Doebner reaction; stereoselective reaction; | 97% |
With piperazine for 0.0666667h; Knoevenagel condensation; microwave irradiation; | 90% |
With piperidine at 85℃; for 6h; Ionic liquid; | 83% |
5-[(2-bromophenyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
2-bromocinnamic acid
Conditions | Yield |
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With iron(III) chloride hexahydrate; water In nitromethane for 0.05 - 0.0833333h; Sealed tube; Microwave irradiation; stereoselective reaction; | 90% |
Conditions | Yield |
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With piperazine In ethylene glycol for 0.1h; Knoevenagel condensation; microwave irradiation; | 89% |
Conditions | Yield |
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With triethylamine; di-(3-methylphenyl)phosphinopolystyrene palladium catalyst In acetonitrile at 80℃; for 20h; Heck cross-coupling reaction; | 85% |
Conditions | Yield |
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With triethylamine; palladium diacetate In various solvent(s) for 1.5h; Heating; | 76% |
With palladium diacetate; triethylamine |
Conditions | Yield |
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With chromium(III) oxide; sulfuric acid; acetic anhydride; acetic acid at 5 - 10℃; man erhitzt das Reaktions-Produkt mit Acetanhydrid und Natriumacetat auf 165-190grad; |
(2-bromo-benzylidene)-malonic acid
2-bromocinnamic acid
(2-bromophenyl)methylene diacetate
2-bromocinnamic acid
Conditions | Yield |
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With sodium acetate at 175 - 185℃; |
Conditions | Yield |
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With sodium acetate |
Conditions | Yield |
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With hydrogenchloride Diazotization.Eintragen in ein Gemisch von Maleinsaeure (oder Acrylsaeure), Kupfer(II)-chlorid, Natriumacetat und Wasser; | |
Multi-step reaction with 2 steps 1: (i) NaCN, aq. H2SO4, (ii) aq. KI, I2 2: Et3N, Pd(OAc)2 View Scheme |
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This chemical is called 2-Propenoic acid, 3-(2-bromophenyl)-, (2E)-, and its systematic name is (2E)-3-(2-bromophenyl)prop-2-enoic acid. With the molecular formula of C9H7BrO2, its molecular weight is 227.05. The CAS registry number of this chemical is 7345-79-1. Additionally, its product categories are Cinnamic Acid; Organic acids; C9; Carbonyl Compounds; Carboxylic Acids.
Other characteristics of the 2-Propenoic acid, 3-(2-bromophenyl)-, (2E)- can be summarised as followings: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/BCF (pH 5.5): 2.24; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.63; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.648; (13)Molar Refractivity: 51.39 cm3; (14)Molar Volume: 141.2 cm3; (15)Polarizability: 20.37×10-24cm3; (16)Surface Tension: 53.8 dyne/cm; (17)Density: 1.607 g/cm3; (18)Flash Point: 159.4 °C; (19)Enthalpy of Vaporization: 61.59 kJ/mol; (20)Boiling Point: 340 °C at 760 mmHg; (21)Vapour Pressure: 3.42E-05 mmHg at 25°C.
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 when 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: Brc1ccccc1/C=C/C(=O)O
2.InChI: InChI=1/C9H7BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
3.InChIKey: OMHDOOAFLCMRFX-AATRIKPKBY