-
Name
bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate
- EINECS
- CAS No. 840-90-4
- Article Data5
- CAS DataBase
- Density 1.26 g/cm3
- Solubility
- Melting Point
- Formula C14H18O3S
- Boiling Point 399.3 °C at 760 mmHg
- Molecular Weight 266.361
- Flash Point 195.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2-Norbornanol,p-toluenesulfonate, endo- (8CI);Bicyclo[2.2.1]heptan-2-ol, 4-methylbenzenesulfonate,endo-;2-endo-Norbornyl p-toluenesulfonate;2-endo-Norbornyl tosylate;NSC150807;endo-2-Norbornyl tosylate;endo-Norbornyl tosylate;
- PSA
- LogP
Bicyclo[2.2.1]heptan-2-ol,4-methylbenzenesulfonate, (1R,2S,4S)-rel- (9CI) Specification
The Bicyclo[2.2.1]heptan-2-ol,4-methylbenzenesulfonate, (1R,2S,4S)-rel- (9CI), with the CAS registry number 840-90-4, is also known as 2-endo-Norbornyl p-toluenesulfonate. This chemical's molecular formula is C14H18O3S and molecular weight is 266.36. What's more, its systematic name is bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate.
Physical properties of Bicyclo[2.2.1]heptan-2-ol,4-methylbenzenesulfonate, (1R,2S,4S)-rel- (9CI) are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 51.75 Å2; (7)Index of Refraction: 1.579; (8)Molar Refractivity: 70.19 cm3; (9)Molar Volume: 211.1 cm3; (10)Polarizability: 27.82×10-24cm3; (11)Surface Tension: 48.5 dyne/cm; (12)Density: 1.26 g/cm3; (13)Flash Point: 195.3 °C; (14)Enthalpy of Vaporization: 62.47 kJ/mol; (15)Boiling Point: 399.3 °C at 760 mmHg; (16)Vapour Pressure: 3.18E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OC2CC1CCC2C1)c3ccc(cc3)C
(2)InChI: InChI=1S/C14H18O3S/c1-10-2-6-13(7-3-10)18(15,16)17-14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14H,4-5,8-9H2,1H3
(3)InChIKey: WXFFQUSIUXVKSU-UHFFFAOYSA-N
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