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| CAS No.: | 913835-84-4 |
|---|---|
| Name: | 4-(CYCLOHEXYL(METHYL)CARBAMOYL)PHENYLBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C14H20BNO3 |
| Molecular Weight: | 261.1245 |
| Synonyms: | Boronic acid, [4-[(cyclohexylmethylamino)carbonyl]phenyl]-(9CI); |
| Density: | 1.16 g/cm3 |
| Boiling Point: | 476.1 °C at 760 mmHg |
| Flash Point: | 241.8 °C |
| Hazard Symbols: | Xi |
| PSA: | 60.77000 |
| LogP: | 0.77110 |
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Specification
The Boronic acid, B-[4-[(cyclohexylmethylamino)carbonyl]phenyl]-, with CAS registry number 913835-84-4, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of [4-[cyclohexyl(methyl)carbamoyl]phenyl]boronic acid. And the chemical formula of this chemical is C14H20BNO3.
Physical properties of Boronic acid, B-[4-[(cyclohexylmethylamino)carbonyl]phenyl]-: (1)ACD/LogP: 1.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.76; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 60.77 Å2; (9)Index of Refraction: 1.56; (10)Molar Refractivity: 72.26 cm3; (11)Molar Volume: 223.2 cm3; (12)Polarizability: 28.64×10-24cm3; (13)Surface Tension: 48.8 dyne/cm; (14)Density: 1.16 g/cm3; (15)Flash Point: 241.8 °C; (16)Enthalpy of Vaporization: 77.93 kJ/mol; (17)Boiling Point: 476.1 °C at 760 mmHg; (18)Vapour Pressure: 7.14E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C(=O)N(C)C2CCCCC2)(O)O
(2)InChI: InChI=1/C14H20BNO3/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(10-8-11)15(18)19/h7-10,13,18-19H,2-6H2,1H3
(3)InChIKey: HJTPGROLNSBJDQ-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C14H20BNO3/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(10-8-11)15(18)19/h7-10,13,18-19H,2-6H2,1H3
(5)Std. InChIKey: HJTPGROLNSBJDQ-UHFFFAOYSA-N