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3-Bromocinnamic acid

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Name

3-Bromocinnamic acid

EINECS 251-267-7
CAS No. 32862-97-8 Density 1.607 g/cm3
PSA 37.30000 LogP 2.54690
Solubility N/A Melting Point 177-179 °C(lit.)
Formula C9H7BrO2 Boiling Point 344.1 °C at 760 mmHg
Molecular Weight 227.057 Flash Point 161.9 °C
Transport Information N/A Appearance white to light yellow crystal powder
Safety 26-36 Risk Codes 36/37/38-37/38
Molecular Structure Molecular Structure of 32862-97-8 (3-Bromocinnamic acid) Hazard Symbols IrritantXi
Synonyms

Cinnamicacid, m-bromo- (7CI,8CI);3-(3-Bromophenyl)acrylic acid;NSC 102779;m-Bromocinnamic acid;

Article Data 15

3-Bromocinnamic acid Specification

The IUPAC name of m-Bromocinnamic acid is (E)-3-(3-bromophenyl)prop-2-enoic acid. With the CAS registry number 32862-97-8, it is also named as 2-Propenoic acid, 3-(3-bromophenyl)-. The product's categories are Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic acid; Acids & Esters; Bromine Compounds; Carbonyl Compounds; Carboxylic Acids. It is white to light yellow crystal powder which is stable under normal temperature and pressure. Additionally, it can be obtained by the reaction of m-bromobenzaldehyde and malonic acid. Furthermore, m-Bromocinnamic acid must be sealed in the container and the container should be placed in the cool and dry aera.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/BCF (pH 5.5): 2.63; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 21.17; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.648; (12)Molar Refractivity: 51.39 cm3; (13)Molar Volume: 141.2 cm3; (14)Polarizability: 20.37×10-24 cm3; (15)Surface Tension: 53.8 dyne/cm; (16)Enthalpy of Vaporization: 62.06 kJ/mol; (17)Vapour Pressure: 2.57E-05 mmHg at 25°C; (18)Rotatable Bond Count: 2; (19)Exact Mass: 225.962942; (20)MonoIsotopic Mass: 225.962942; (21)Topological Polar Surface Area: 37.3; (22)Heavy Atom Count: 12; (23)Complexity: 189.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(/C=C/C(=O)O)ccc1
2. InChI:InChI=1/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+.

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04755,

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