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CAS No.: | 59748-90-2 |
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Name: | 4-Bromo-2-chlorobenzoic acid |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C7H4BrClO2 |
Molecular Weight: | 235.465 |
Synonyms: | 2-Chloro-4-bromobenzoicacid; |
EINECS: | 261-911-9 |
Density: | 1.809 g/cm3 |
Melting Point: | 171-175 °C |
Boiling Point: | 319.1 °C at 760 mmHg |
Flash Point: | 146.8 °C |
Hazard Symbols: | Xn, N, Xi |
Risk Codes: | 22-50/53 |
Safety: | 60-61 |
Transport Information: | UN 2811 |
PSA: | 37.30000 |
LogP: | 2.80070 |
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This chemical is called Benzoic acid, 4-bromo-2-chloro-, and its systematic name is 4-Bromo-2-chlorobenzoic acid. With the molecular formula of C7H4BrClO2, its product categories are Bromides; Carboxes; Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Carboxylic Acids; Phenyls & Phenyl-Het; Highly Purified Reagents. The CAS registry number of this chemical is 59748-90-2. In addition, this chemical should be sealed in the cool and dry plcace, away from oxides.
Other characteristics of the Benzoic acid, 4-bromo-2-chloro- can be summarised as followings: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): -0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.15; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.621; (14)Molar Refractivity: 45.76 cm3; (15)Molar Volume: 130 cm3; (16)Polarizability: 18.14×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 1.809 g/cm3; (19)Flash Point: 146.8 °C; (20)Enthalpy of Vaporization: 59.18 kJ/mol; (21)Boiling Point: 319.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000145 mmHg at 25°C.
Uses of this chemical: The Benzoic acid, 4-bromo-2-chloro- could react with N-hydroxy-succinimide, and obtain the 4-bromo-2-chloro-benzoic acid 2,5-dioxo-pyrrolidin-1-yl ester. This reaction needs the reagent of EDCI, and the solvent of dimethylformamide. The yield is 92 %. In addition, this reaction should be taken for 16 hours at the temperature of 23 °C.
When you are using this chemical, please be cautious about it as the following: This chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Its container must be disposed of as hazardous waste. Avoid releasing it to the environment. In addition, it's harmful if swallowed. Refer to special instructions / safety data sheets.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1c(Cl)cc(Br)cc1
2.InChI: InChI=1/C7H4BrClO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
3.InChIKey: JAVZWSOFJKYSDY-UHFFFAOYAJ