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CAS No.: | 50463-48-4 |
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Name: | 3-[4-(Benzyloxy)phenyl]propionic acid |
Article Data: | 34 |
Molecular Structure: | |
Formula: | C16H16O3 |
Molecular Weight: | 256.301 |
Synonyms: | 3-[4-(benzyloxy)phenyl]propanoic acid (IM OCS);3-[4-(benzyloxy)phenyl]propanoic acid; |
Density: | 1.175 g/cm3 |
Melting Point: | 116-118℃ |
Boiling Point: | 429.3 °C at 760 mmHg |
Flash Point: | 159.4 °C |
PSA: | 46.53000 |
LogP: | 3.28280 |
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The CAS register number of 3-[4-(Benzyloxy)phenyl]propionic acid is 50463-48-4. The molecular formula about this chemical is C16H16O3 and the molecular weight is 256.2964.
Physical properties about 3-[4-(Benzyloxy)phenyl]propionic acid are: (1)ACD/LogP: 3.41; (2)ACD/LogD (pH 5.5): 2.56; (3)ACD/LogD (pH 7.4): 0.76; (4)ACD/BCF (pH 5.5): 32.29; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 239.61; (7)ACD/KOC (pH 7.4): 3.8; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 73.16 cm3; (14)Molar Volume: 218 cm3; (15)Polarizability: 29x10-24cm3; (16)Surface Tension: 48 dyne/cm; (17)Density: 1.175 g/cm3; (18)Flash Point: 159.4 °C; (19)Enthalpy of Vaporization: 72.17 kJ/mol; (20)Boiling Point: 429.3 °C at 760 mmHg; (21)Vapour Pressure: 3.91E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc2ccc(OCc1ccccc1)cc2
(2)InChI: InChI=1/C16H16O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,17,18)
(3)InChIKey: QTSAUVQZNADEKS-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C16H16O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,17,18)
(5)Std. InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N