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CAS No.: | 28917-43-3 |
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Name: | 3,5-DIBENZYLOXYBENZOIC ACID |
Article Data: | 40 |
Molecular Structure: | |
Formula: | C21H18 O4 |
Molecular Weight: | 334.372 |
Synonyms: | Benzoicacid, 3,5-bis(benzyloxy)- (7CI,8CI);NSC 210283; |
EINECS: | 249-311-5 |
Density: | 1.232 g/cm3 |
Melting Point: | 214 °C |
Boiling Point: | 539.1 °C at 760 mmHg |
Flash Point: | 193.1 °C |
Hazard Symbols: | Xn,Xi |
Risk Codes: | R22; R36/37/38 |
PSA: | 55.76000 |
LogP: | 4.54280 |
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Properties of Benzoic acid,3,5-bis(phenylmethoxy)- : (1)ACD/LogP: 5.34 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 3.74 ; (4)ACD/LogD (pH 7.4): 2.35 ; (5)ACD/BCF (pH 5.5): 169.38 ; (6)ACD/BCF (pH 7.4): 6.86 ; (7)ACD/KOC (pH 5.5): 482.16 ; (8)ACD/KOC (pH 7.4): 19.54 ; (9)#H bond acceptors: 4 ; (10)#H bond donors: 1 ; (11)#Freely Rotating Bonds: 7 ; (12)Polar Surface Area: 44.76Å2 ; (13)Index of Refraction: 1.621 ; (14)Molar Refractivity: 95.51 cm3 ; (15)Molar Volume: 271.3 cm3 ; (16)Polarizability: 37.86 10-24cm3 ; (17)Surface Tension: 51.5 dyne/cm ; (18)Density: 1.232 g/cm3 ; (19)Flash Point: 193.1 °C ; (20)Enthalpy of Vaporization: 85.93 kJ/mol ; (21)Boiling Point: 539.1 °C at 760 mmHg ; (22)Vapour Pressure: 1.87E-12 mmHg at 25°C
The Benzoic acid,3,5-bis(phenylmethoxy)- can react with 1,1,1-tris(4-hydroxyphenyl)ethane to get C83H66O12, in ambient temperature for 15 min, yield is 81 % .
You can still convert the following datas into molecular structure :
1. SMILES: O=C(O)c3cc(OCc1ccccc1)cc(OCc2ccccc2)c3
2. InChI: InChI=1/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)