-
Name
[1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-4-formylhexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester
- EINECS
- CAS No. 38754-71-1
- Article Data15
- CAS DataBase
- Density 1.323 g/cm3
- Solubility
- Melting Point
- Formula C21H18O5
- Boiling Point 574.827 °C at 760 mmHg
- Molecular Weight 350.371
- Flash Point 253.713 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms [1,1'-Biphenyl]-4-carboxylicacid, 4-formylhexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester, [3aR-(3aa,4a,5b,6aa)]-;
- PSA 69.67000
- LogP 3.02950
[1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-4-formylhexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester Specification
This chemical is called [1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-4-formylhexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester, and its systematic name is (3aR,4R,5R,6aS)-4-formyl-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl biphenyl-4-carboxylate. With the molecular formula of C21H18O5, its molecular weight is 350.36. The CAS registry number of this chemical is 38754-71-1.
Other characteristics of the [1,1'-Biphenyl]-4-carboxylic acid (3aR,4R,5R,6aS)-4-formylhexahydro-2-oxo-2H-cyclopenta[b]furan-5-yl ester can be summarised as followings: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 200; (6)ACD/BCF (pH 7.4): 200; (7)ACD/KOC (pH 5.5): 1543; (8)ACD/KOC (pH 7.4): 1543; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 69.67 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 93.018 cm3; (15)Molar Volume: 264.895 cm3; (16)Polarizability: 36.875×10-24cm3; (17)Surface Tension: 57.389 dyne/cm; (18)Density: 1.323 g/cm3; (19)Flash Point: 253.713 °C; (20)Enthalpy of Vaporization: 86.113 kJ/mol; (21)Boiling Point: 574.827 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C3O[C@H]4C[C@@H](OC(=O)c2ccc(c1ccccc1)cc2)[C@H](C=O)[C@H]4C3
2.InChI: InChI=1/C21H18O5/c22-12-17-16-10-20(23)25-18(16)11-19(17)26-21(24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12,16-19H,10-11H2/t16-,17-,18+,19-/m1/s1
3.InChIKey: KBOZUCMAAWBGQV-AKHDSKFABL
About|Contact|Cas|Product Name|Molecular|Country|Encyclopedia
Message|New Cas|MSDS|Service|Advertisement|CAS DataBase|Article Data|Manufacturers | Chemical Catalog
©2008 LookChem.com,License: ICP
NO.:Zhejiang16009103
complaints:service@lookchem.com Desktop View