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10017-04-6

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Basic Information
CAS No.: 10017-04-6
Name: (R)-(+)-4-METHYLMANDELONITRILE
Article Data: 51
Molecular Structure:
Molecular Structure of 10017-04-6 ((R)-(+)-4-METHYLMANDELONITRILE)
Formula: C9H9NO
Molecular Weight: 147.177
Synonyms: Benzeneacetonitrile,a-hydroxy-4-methyl-, (R)-;Mandelonitrile, p-methyl-, D-(+)- (8CI);(2R)-hydroxy(4-methylphenyl)ethanenitrile;benzeneacetonitrile, α-hydroxy-4-methyl-, (αR)-;
Density: 1.13 g/cm3
Melting Point: 52-58 °C(lit.)
Boiling Point: 300.029 °C at 760 mmHg
Flash Point: 135.253 °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-37/39
PSA: 44.02000
LogP: 1.55198
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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