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Basic Information

Molecular Structure:
CAS No.:	7345-79-1
Name:	2-Bromocinnamic acid
Article Data:	47

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

Synthetic route

: 141-82-2
malonic acid

: 6630-33-7
ortho-bromobenzaldehyde

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
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%

: 15795-61-6
5-[(2-bromophenyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
With iron(III) chloride hexahydrate; water In nitromethane for 0.05 - 0.0833333h; Sealed tube; Microwave irradiation; stereoselective reaction;	90%

: sodium; (2-bromo-phenyl)-hydroxy-methanesulfonate

: 141-82-2
malonic acid

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
With piperazine In ethylene glycol for 0.1h; Knoevenagel condensation; microwave irradiation;	89%

: 583-55-1
1-Bromo-2-iodobenzene

: 292638-85-8
acrylic acid methyl ester

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
With triethylamine; di-(3-methylphenyl)phosphinopolystyrene palladium catalyst In acetonitrile at 80℃; for 20h; Heck cross-coupling reaction;	85%

: 583-55-1
1-Bromo-2-iodobenzene

: 79-10-7
acrylic acid

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
With triethylamine; palladium diacetate In various solvent(s) for 1.5h; Heating;	76%
With palladium diacetate; triethylamine

: 95-46-5
2-methylphenyl bromide

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
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;

: 121263-08-9
(2-bromo-benzylidene)-malonic acid

: 7345-79-1
2-bromocinnamic acid

: 60229-71-2
(2-bromophenyl)methylene diacetate

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
With sodium acetate at 175 - 185℃;

: 108-24-7
acetic anhydride

: 6630-33-7
ortho-bromobenzaldehyde

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
With sodium acetate

: 615-36-1
2-bromoaniline

: 7345-79-1
2-bromocinnamic acid

Conditions

Conditions	Yield
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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Specification

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