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| CAS No.: | 101219-69-6 |
|---|---|
| Name: | Benzonitrile, 4-[(1R)-1-hydroxyethyl]- (9CI) |
| Article Data: | 177 |
| Molecular Structure: | |
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| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | Benzonitrile,4-(1-hydroxyethyl)-, (R)-;(aR)-4-Cyano-a-methylbenzenemethanol; |
| 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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Specification
The (R)-1-(4-Cyanophenyl)ethanol, with CAS registry number 101219-69-6, belongs to the following product categories: (1)Acetylgroup; (2)API intermediates. It has the systematic name of 4-[(1R)-1-hydroxyethyl]benzonitrile. Besides this, it is also called benzonitrile, 4-[(1R)-1-hydroxyethyl]-. And the chemical formula of this chemical is C9H9NO.
Physical properties of (R)-1-(4-Cyanophenyl)ethanol: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 66; (8)ACD/KOC (pH 7.4): 66; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.02 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 42.087 cm3; (15)Molar Volume: 130.953 cm3; (16)Polarizability: 16.685×10-24cm3; (17)Surface Tension: 48.929 dyne/cm; (18)Enthalpy of Vaporization: 56.054 kJ/mol; (19)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-/m1/s1
(3)InChIKey: XGAVOODMMBMCKV-SSDOTTSWBM
(4)Std. InChI: InChI=1S/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3/t7-/m1/s1
(5)Std. InChIKey: XGAVOODMMBMCKV-SSDOTTSWSA-N