2-Cyanobenzaldehyde

The 2-Cyanobenzaldehyde, with the CAS registry number 7468-67-9, is also known as o-Formylbenzonitrile. It belongs to the product categories of Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Aldehydes; C8; Carbonyl Compounds; Aromatics; Cross Linking Reagents; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₈H₅NO and molecular weight is 131.13. What's more, its systematic name is 2-Formylbenzonitrile. This chemical should be sealed and stored in a cool and dry place. It is used as an intermediate for drug hydrazine phthalazine, and it is also used in organic synthesis.

Physical properties of 2-Cyanobenzaldehyde are: (1)ACD/LogP: 0.796; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.80; (4)ACD/LogD (pH 7.4): 0.80; (5)ACD/BCF (pH 5.5): 2.37; (6)ACD/BCF (pH 7.4): 2.37; (7)ACD/KOC (pH 5.5): 64.56; (8)ACD/KOC (pH 7.4): 64.56; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 36.289 cm³; (15)Molar Volume: 113.52 cm³; (16)Polarizability: 14.386×10^-24cm³; (17)Surface Tension: 48.91 dyne/cm; (18)Density: 1.155 g/cm³; (19)Flash Point: 126.115 °C; (20)Enthalpy of Vaporization: 52.393 kJ/mol; (21)Boiling Point: 284.919 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-bromomethyl-benzonitrile by heating. This reaction will need reagents dimethyl selenoxide, potassium hydrogen phosphate and solvent 1,2-dichloro-ethane with the reaction time of 3 hours. The yield is about 79%.

Uses of 2-Cyanobenzaldehyde: it can be used to produce 3-allylamino-2,3-dihydro-isoindol-1-one at the temperature of 20 °C. The reaction time is 3 hours. The yield is about 100%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccccc1C=O
(2)Std. InChI: InChI=1S/C8H5NO/c9-5-7-3-1-2-4-8(7)6-10/h1-4,6H
(3)Std. InChIKey: QVTPWONEVZJCCS-UHFFFAOYSA-N