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| CAS No.: | 737000-76-9 |
|---|---|
| Name: | (3,5-DIFLUORO-2-METHOXYPHENYL)BORONIC ACID, 97 |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C7H7BF2O3 |
| Molecular Weight: | 187.939 |
| Synonyms: | Boronicacid, (3,5-difluoro-2-methoxyphenyl)- (9CI);3,5-Difluoro-2-methoxyphenylboronic acid; |
| EINECS: | -0 |
| Density: | 1.35 g/cm3 |
| Melting Point: | 200 °C |
| Boiling Point: | 339.9 °C at 760 mmHg |
| Flash Point: | 159.4 °C |
| Appearance: | beige powder or chunks |
| Hazard Symbols: |
 Xi
|
| PSA: | 49.69000 |
| LogP: | -0.34680 |
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Specification
The Boronic acid,B-(3,5-difluoro-2-methoxyphenyl)-, with the CAS registry number 737000-76-9, is also known as 2-Methoxy-3,5-difluoro-benzeneboronic acid. This chemical's molecular formula is C7H7BF2O3 and molecular weight is 187.9365. What's more, both its IUPAC name and systematic name are the same which is called (3,5-Difluoro-2-methoxyphenyl)boronic acid. Besides, this chemical may cause inflammation to the skin or other mucous membranes. In addition, it should be stored in airtight containers and placed in a dry, cool place.
Physical properties about Boronic acid,B-(3,5-difluoro-2-methoxyphenyl)- are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 9.93; (6)ACD/BCF (pH 7.4): 1.2; (7)ACD/KOC (pH 5.5): 175.04; (8)ACD/KOC (pH 7.4): 21.08; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 39.87 cm3; (15)Molar Volume: 139.1 cm3; (16)Polarizability: 15.8×10-24 cm3; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 159.4 °C; (20)Enthalpy of Vaporization: 61.57 kJ/mol; (21)Boiling Point: 339.9 °C at 760 mmHg; (22)Vapour Pressure: 3.45E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(F)cc(B(O)O)c1OC
(2) InChI: InChI=1/C7H7BF2O3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3,11-12H,1H3
(3) InChIKey: JXQHRWOUVJRCSR-UHFFFAOYAD