-
Name
trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid
- EINECS
- CAS No. 328233-08-5
- Article Data5
- CAS DataBase
- Density 1.351 g/cm3
- Solubility
- Melting Point
- Formula C14H14O4
- Boiling Point 504.765 °C at 760 mmHg
- Molecular Weight 246.263
- Flash Point 198.188 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid, 3'-oxo-;
- PSA 63.60000
- LogP 2.32710
trans-3'-Oxo-spiro[cyclohexane-1,1'(3'H)-isobenzofuran]-4-carboxylic acid Specification
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
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