3-CYANOBENZYL ALCOHOL

This chemical is called 3-(Hydroxymethyl)benzonitrile, and it can also be named as benzonitrile, 3-(hydroxymethyl)-. With the molecular formula of C₈H₇NO, its molecular weight is 133.15. The CAS registry number of this chemical is 874-97-5. Additionally, its product categories are Benzhydrols, Benzyl & Special Alcohols.

Other characteristics of the 3-(Hydroxymethyl)benzonitrile can be summarised as followings: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 1.34; (7)ACD/KOC (pH 5.5): 42.99; (8)ACD/KOC (pH 7.4): 42.99; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 37.47 cm³; (15)Molar Volume: 113.8 cm³; (16)Polarizability: 14.85×10^-24cm³; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.16 g/cm³; (19)Flash Point: 125.4 °C; (20)Enthalpy of Vaporization: 55.21 kJ/mol; (21)Boiling Point: 283.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00145 mmHg at 25°C.

Production method of this chemical: The 3-(Hydroxymethyl)benzonitrile could be obtained by the reactant of 3-cyano-benzoic acid ethyl ester. This reaction needs the reagent of Ca(BH4)₂, and the solvent of tetrahydrofuran. The yield is 70 %. In addition, this reaction should be taken for 1 hour at the temperature of 100 °C.

Uses of this chemical: The 3-formyl-benzonitrile could be obtained by the reactant of 3-(Hydroxymethyl)benzonitrile. This reaction needs the reagent of quinolinium fluorochromate, and the solvent of dimethylsulfoξde. This reaction should be taken at the temperature of 14.85 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when you use it. 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#Cc1cccc(c1)CO
2.InChI: InChI=1/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
3.InChIKey: PCOFIIVWHXIDGT-UHFFFAOYAE