4-Cyanobenzaldehyde

The CAS registry number of 4-Cyanobenzaldehyde is 105-07-7. Its EINECS registry number is 203-267-3. The IUPAC name is 4-formylbenzonitrile. In addition, the molecular formula is C₈H₅NO. What's more, it is a kind of white to slightly beige crystalline powder and can be used as a pharmaceutical intermediate. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant.

Physical properties about this chemical are: (1)ACD/LogP: 1.30; (2)ACD/LogD (pH 5.5): 1.3; (3)ACD/LogD (pH 7.4): 1.3; (4)ACD/BCF (pH 5.5): 5.69; (5)ACD/BCF (pH 7.4): 5.69; (6)ACD/KOC (pH 5.5): 120.88; (7)ACD/KOC (pH 7.4): 120.88; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 40.86 Å²; (11)Index of Refraction: 1.552; (12)Molar Refractivity: 36.28 cm³; (13)Molar Volume: 113.5 cm³; (14)Polarizability: 14.38 ×10^-24cm³; (15)Surface Tension: 48.9 dyne/cm; (16)Density: 1.15 g/cm³; (17)Flash Point: 124.2 °C; (18)Enthalpy of Vaporization: 50.01 kJ/mol; (19)Boiling Point: 262.3 °C at 760 mmHg; (20)Vapour Pressure: 0.011 mmHg at 25°C.

Preparation of 4-Cyanobenzaldehyde: it can be prepared by 4-hydroxymethyl-benzonitrile. This reaction will need reagents aq. H₂O₂, acetamido-TEMPO and [bmim]PF₆, and catalyst aq. HBr. The reaction time is 4 hours at reaction temperature of 40 °C. The yield is about 83%.

Uses of 4-Cyanobenzaldehyde: it can react with methanol to get 4-cyano-benzoic acid methyl ester. This reaction will need reagents Et₄NBr, Et₃N and a flavo-thiazolio-cyclophane. The reaction time is 16 hours at reaction temperature of 34.9 °C. The yield is about 35%.

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. Whenever you will contact it, please wear suitable protective clothing and gloves. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(C=O)cc1
(2)InChI: InChI=1/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
(3)InChIKey: WZWIQYMTQZCSKI-UHFFFAOYAA

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,