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Benzeneacetonitrile, a-hydroxy-4-methyl-, (aR)-

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Name

Benzeneacetonitrile, a-hydroxy-4-methyl-, (aR)-

EINECS N/A
CAS No. 10017-04-6 Density 1.13 g/cm3
PSA 44.02000 LogP 1.55198
Solubility N/A Melting Point 52-58 °C(lit.)
Formula C9H9NO Boiling Point 300.029 °C at 760 mmHg
Molecular Weight 147.177 Flash Point 135.253 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 10017-04-6 ((R)-(+)-4-METHYLMANDELONITRILE) Hazard Symbols HarmfulXn
Synonyms

Benzeneacetonitrile,a-hydroxy-4-methyl-, (R)-;Mandelonitrile, p-methyl-, D-(+)- (8CI);(2R)-hydroxy(4-methylphenyl)ethanenitrile;benzeneacetonitrile, α-hydroxy-4-methyl-, (αR)-;

Article Data 51

Benzeneacetonitrile, a-hydroxy-4-methyl-, (aR)- Specification

The Benzeneacetonitrile, a-hydroxy-4-methyl-, (aR)-, with the CAS registry number 10017-04-6, has the systematic name of (2R)-hydroxy(4-methylphenyl)ethanenitrile. It belongs to the following product categories: Chiral Building Blocks; Cyanides/Nitriles; Organic Building Blocks. And the molecular formula of this chemical is C9H9NO. In addition, it should be stored in the dry and cool environment.

The physical properties of Benzeneacetonitrile, a-hydroxy-4-methyl-, (aR)- are as following: (1)ACD/LogP: 1.25; (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: 1.56; (8)Molar Refractivity: 42.078 cm3; (9)Molar Volume: 130.163 cm3; (10)Polarizability: 16.681×10-24cm3; (11)Surface Tension: 49.47 dyne/cm; (12)Density: 1.131 g/cm3; (13)Flash Point: 135.253 °C; (14)Enthalpy of Vaporization: 57.03 kJ/mol; (15)Boiling Point: 300.029 °C at 760 mmHg; (16)Vapour Pressure: 0.001 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#C[C@H](O)c1ccc(cc1)C
(2)InChI: InChI=1/C9H9NO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9,11H,1H3/t9-/m0/s1
(3)InChIKey: KKGXJLAWLSJRGK-VIFPVBQEBR

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