Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid |
EINECS | N/A |
CAS No. | 328233-08-5 | Density | 1.351 g/cm3 |
PSA | 63.60000 | LogP | 2.32710 |
Solubility | N/A | Melting Point |
N/A |
Formula | C14H14O4 | Boiling Point | 504.765 °C at 760 mmHg |
Molecular Weight | 246.263 | Flash Point | 198.188 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid, 3'-oxo-; |
Article Data | 5 |
The trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic with the cas number 328233-08-5 is also called spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid, 3'-oxo-. The systematic name is 3-oxo-3H-spiro[2-benzofuran-1,1'-cyclohexane]-4'-carboxylic acid. Its molecular formula is C14H14O4.
The properties of the chemical are: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 26; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 63.6 Å2; (12)Index of Refraction: 1.61; (13)Molar Refractivity: 63.2 cm3; (14)Molar Volume: 182.277 cm3; (15)Polarizability: 25.054×10-24cm3; (16)Surface Tension: 59.076 dyne/cm; (17)Enthalpy of Vaporization: 81.533 kJ/mol; (18)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C1CCC3(CC1)OC(=O)c2ccccc23
(2)InChI: InChI=1/C14H14O4/c15-12(16)9-5-7-14(8-6-9)11-4-2-1-3-10(11)13(17)18-14/h1-4,9H,5-8H2,(H,15,16)
(3)InChIKey: CDDYQAWKPYEZMD-UHFFFAOYAO