Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
[1,1'-Biphenyl]-4-propanoicacid, β-oxo-, ethyl ester |
EINECS | N/A |
CAS No. | 57477-98-2 | Density | 1.121 g/cm3 |
PSA | 43.37000 | LogP | 3.48950 |
Solubility | N/A | Melting Point |
99-102 °C(Solv: ligroine (8032-32-4)) |
Formula | C17H16O3 | Boiling Point | 391.8 °C at 760 mmHg |
Molecular Weight | 268.312 | Flash Point | 172.2 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Biphenyl-4-yl-3-oxopropionic acid ethyl ester;Ethyl 3-(biphenyl-4-yl)-3-oxopropanoate;3-Biphenyl-4-yl-3-oxopropionic acid ethyl ester; |
Article Data | 8 |
The [1,1'-Biphenyl]-4-propanoicacid, β-oxo-, ethyl ester, with the CAS registry number 57477-98-2, is also known as 3-Biphenyl-4-yl-3-oxopropionic acid ethyl ester. This chemical's molecular formula is C17H16O3 and molecular weight is 268.31. What's more, its IUPAC name is ethyl 3-oxo-3-(4-phenylphenyl)propanoate.
Physical properties of [1,1'-Biphenyl]-4-propanoicacid, β-oxo-, ethyl ester are: (1)ACD/LogP: 3.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 393.32; (6)ACD/BCF (pH 7.4): 391.95; (7)ACD/KOC (pH 5.5): 2505.63; (8)ACD/KOC (pH 7.4): 2496.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 76.54 cm3; (15)Molar Volume: 239.2 cm3; (16)Polarizability: 30.34×10-24cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.121 g/cm3; (19)Flash Point: 172.2 °C; (20)Enthalpy of Vaporization: 64.14 kJ/mol; (21)Boiling Point: 391.8 °C at 760 mmHg; (22)Vapour Pressure: 2.41E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(=O)c2ccc(c1ccccc1)cc2
(2)Std. InChI: InChI=1S/C17H16O3/c1-2-20-17(19)12-16(18)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h311H,2,12H2,1H3
(3)Std. InChIKey: MJCRLYUYIXGGAX-UHFFFAOYSA-N