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CAS No.: | 32862-97-8 |
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Name: | 3-Bromocinnamic acid |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C9H7BrO2 |
Molecular Weight: | 227.057 |
Synonyms: | Cinnamicacid, m-bromo- (7CI,8CI);3-(3-Bromophenyl)acrylic acid;NSC 102779;m-Bromocinnamic acid; |
EINECS: | 251-267-7 |
Density: | 1.607 g/cm3 |
Melting Point: | 177-179 °C(lit.) |
Boiling Point: | 344.1 °C at 760 mmHg |
Flash Point: | 161.9 °C |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38-37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 2.54690 |
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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, |