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| CAS No.: | 913836-14-3 |
|---|---|
| Name: | 3-CHLORO-5-METHYLPHENYLBORONIC ACID |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H8BClO2 |
| Molecular Weight: | 170.403 |
| Synonyms: | Boronicacid, (3-chloro-5-methylphenyl)- (9CI);3-Chloro-5-methylphenylboronic acid; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 235-238 °C |
| Boiling Point: | 336.3 °C at 760 mmHg |
| Flash Point: | 157.2 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 40.46000 |
| LogP: | 0.32820 |
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- Total:31 Page 1 of 1 1
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Specification
This chemical is called Boronic acid, B-(3-chloro-5-methylphenyl)-, and its systematic name is (3-chloro-5-methylphenyl)boronic acid. With the molecular formula of C7H8BClO2, its molecular weight is 170.40. The CAS registry number of this chemical is 913836-14-3. Additionally, its product categories are Blocks; Boronic Acids.
Other characteristics of the Boronic acid, B-(3-chloro-5-methylphenyl)- can be summarised as followings: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.45; (5)ACD/BCF (pH 5.5): 59.8; (6)ACD/BCF (pH 7.4): 38.56; (7)ACD/KOC (pH 5.5): 649.38; (8)ACD/KOC (pH 7.4): 418.71; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 42.73 cm3; (15)Molar Volume: 134.3 cm3; (16)Polarizability: 16.94×10-24cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 157.2 °C; (20)Enthalpy of Vaporization: 61.16 kJ/mol; (21)Boiling Point: 336.3 °C at 760 mmHg; (22)Vapour Pressure: 4.43E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OB(O)c1cc(C)cc(Cl)c1
2.InChI: InChI=1/C7H8BClO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
3.InChIKey: QXHLBINWDJITMJ-UHFFFAOYAC