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Benzonitrile,4-[(1S)-1-hydroxyethyl]- (101219-71-0)

Identification
Name:Benzonitrile,4-[(1S)-1-hydroxyethyl]-
Synonyms:Benzonitrile,4-(1-hydroxyethyl)-, (S)-; (S)-4-(1-Hydroxyethyl)benzonitrile
CAS:101219-71-0
Molecular Formula: C9H9 N O
Molecular Weight: 147.17
InChI: InChI=1/C9H9NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5,7,11H,1H3/t7-/m0/s1
Molecular Structure: (C9H9NO) Benzonitrile,4-(1-hydroxyethyl)-, (S)-; (S)-4-(1-Hydroxyethyl)benzonitrile
Properties
Density:1.124g/cm3
Refractive index:1.556
Appearance:White solid
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

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