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| CAS No.: | 101219-71-0 |
|---|---|
| Name: | Benzonitrile, 4-[(1S)-1-hydroxyethyl]- (9CI) |
| Article Data: | 176 |
| Molecular Structure: | |
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| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | Benzonitrile,4-(1-hydroxyethyl)-, (S)-;(S)-4-(1-Hydroxyethyl)benzonitrile; |
| Density: | 1.124 g/cm3 |
| Boiling Point: | 291.337 °C at 760 mmHg |
| Flash Point: | 129.996 °C |
| Appearance: | White solid |
| PSA: | 44.02000 |
| LogP: | 1.61158 |
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- Total:35 Page 1 of 1 1
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Specification
The (S)-1-(4-Cyanophenyl)ethanol, with cas registry number 101219-71-0, belongs to the following product categories: (1)ACETYLGROUP; (2)Alcohols, Hydroxy Esters and Derivatives; (3)Chiral Compounds. Its systematic name and its IUPAC name are the same, which is 4-[(1S)-1-hydroxyethyl]benzonitrile.
Physical properties about this chemical are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 44.02 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 42.087 cm3; (9)Molar Volume: 130.953 cm3; (10)Polarizability: 16.685×10-24cm3; (11)Surface Tension: 48.929 dyne/cm; (12)Enthalpy of Vaporization: 56.054 kJ/mol; (13)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1)[C@@H](O)C
(2)InChI: InChI=1/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3/t7-/m0/s1
(3)InChIKey: XGAVOODMMBMCKV-ZETCQYMHBO
(4)Std. InChI: InChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3/t7-/m0/s1
(5)Std. InChIKey: XGAVOODMMBMCKV-ZETCQYMHSA-N