-
Name
4-FLUORO-3-METHOXYPHENYLBORONIC ACID
- EINECS
- CAS No. 854778-31-7
- Article Data3
- CAS DataBase
- Density 1.26 g/cm3
- Solubility
- Melting Point 189-191 °C
- Formula C7H8BFO3
- Boiling Point 318.1 °C at 760 mmHg
- Molecular Weight 169.948
- Flash Point 146.2 °C
- Transport Information
- Appearance
- Safety 26
- Risk Codes 36
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms Boronicacid, (4-fluoro-3-methoxyphenyl)- (9CI);4-Fluoro-3-methoxyphenylboronic acid;B-(4-Fluoro-3-methoxyphenyl)boronic acid;
- PSA 49.69000
- LogP -0.48590
Boronic acid,B-(4-fluoro-3-methoxyphenyl)- Specification
The systematic name of Boronic acid,B-(4-fluoro-3-methoxyphenyl)- is (4-fluoro-3-methoxy-phenyl)boronic acid. With the CAS registry number 854778-31-7, it is also named as Boronicacid, (4-fluoro-3-methoxyphenyl)- (9CI). The product's categories are Blocks; Boronic Acids; Fluoro Compounds. It should be kept in cold place. In addition, its molecular formula is C7H8BFO3 and its molecular weight is 169.95.
The other characteristics of Boronic acid,B-(4-fluoro-3-methoxyphenyl)- can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.51; (4)ACD/LogD (pH 7.4): 1.44; (5)#H bond acceptors: 3; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 49.69 Å2; (9)Index of Refraction: 1.503; (10)Molar Refractivity: 39.76 cm3; (11)Molar Volume: 134.3 cm3; (12)Polarizability: 15.76×10-24cm3; (13)Surface Tension: 39.8 dyne/cm; (14)Density: 1.26 g/cm3; (15)Flash Point: 146.2 °C; (16)Melting Point: 189-191 °C; (17)Enthalpy of Vaporization: 59.07 kJ/mol; (18)Boiling Point: 318.1 °C at 760 mmHg; (19)Vapour Pressure: 0.000155 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Fc1ccc(cc1OC)B(O)O
(2)InChI: InChI=1/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
(3)InChIKey: LUJMSRVFSBMEOY-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H8BFO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
(5)Std. InChIKey: LUJMSRVFSBMEOY-UHFFFAOYSA-N
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