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| CAS No.: | 5467-74-3 |
|---|---|
| Name: | 4-Bromophenylboronic acid |
| Molecular Structure: | |
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| Formula: | C6H6BBrO2 |
| Molecular Weight: | 200.827 |
| Synonyms: | Benzeneboronicacid, p-bromo- (6CI,7CI,8CI);Boronic acid, (4-bromophenyl)- (9CI);(4-Bromophenyl)boronic acid;(p-Bromophenyl)boronic acid;4-Bromobenzeneboronicacid;4-Bromophenylboric acid;NSC 25407;p-Bromobenzeneboronic acid;p-Bromophenylboric acid; |
| EINECS: | 226-779-9 |
| Density: | 1.67 g/cm3 |
| Melting Point: | 280 °C |
| Boiling Point: | 315 °C at 760 mmHg |
| Flash Point: | 144.3 °C |
| Solubility: | Soluble in methanol. Insoluble in water. |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 40.46000 |
| LogP: | 0.12890 |
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Specification
The 4-Bromophenylboronic acid with CAS registry number of 5467-74-3 is also known as (4-Bromophenyl)boramethane-1,1-diol. The IUPAC name is (4-Bromophenyl)boronic acid. It belongs to product categories of Blocks; BoronicAcids; Bromides; Boric Acid; Substituted Boronic Acids; Aryl; Halogenated; Organoborons; B (Classes of Boron Compounds). Its EINECS registry number is 226-779-9. In addition, the formula is C6H6BBrO2 and the molecular weight is 200.83. This chemical is a white to light yellow crystal powder and should be stored in sealed containers in cool and dry place at 0-6 °C.
Physical properties about 4-Bromophenylboronic acid are: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.36; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 36.62; (6)ACD/BCF (pH 7.4): 32.73; (7)ACD/KOC (pH 5.5): 457.85; (8)ACD/KOC (pH 7.4): 409.28; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 41 cm3; (15)Molar Volume: 120.1 cm3; (16)Polarizability: 16.25×10-24cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.67 g/cm3; (19)Flash Point: 144.3 °C; (20)Enthalpy of Vaporization: 58.72 kJ/mol; (21)Boiling Point: 315 °C at 760 mmHg; (22)Vapour Pressure: 0.00019 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. SMILES: Brc1ccc(B(O)O)cc1
2. InChI: InChI=1/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
3. InChIKey: QBLFZIBJXUQVRF-UHFFFAOYAV
4. Std. InChI: InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
5. Std. InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
The toxicity data is as follows:
| 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#03201, |