The Benzyl cyanide, with the CAS registry number 140-29-4,is also known as Benzeneacetonitrile; Alpha-tolunitrile; Phenyl acetyl nitrile. It belongs to the product categories of Pharmaceutical Intermediates;Organics. This chemical's molecular formula is C8H7N and molecular weight is 117.15.Its EINECS number is 205-410-5. What's more,Its systematic name is Benzyl cyanide. It is a colorless oily liquid with an aromatic odor. And it is insoluble in water and slightly denser than water.When you Contact,it may irritate skin, eyes, and mucous membranes ,and may be toxic by ingestion.It is used to make other chemicals.It is a reversible monoamine oxidase inhibitor.And it can be produced by the reaction of benzyl chloride with sodium cyanide.
Physical properties about Benzyl cyanide are:
(1)ACD/LogP: 1.449; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.45; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 7.43; (6)ACD/BCF (pH 7.4): 7.43; (7)ACD/KOC (pH 5.5): 146.30; (8)ACD/KOC (pH 7.4): 146.30; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 35.716 cm3; (14)Molar Volume: 115.634 cm3; (15)Surface Tension: 40.7540016174316 dyne/cm; (16)Density: 1.013 g/cm3; (17)Flash Point: 101.667 °C; (18)Enthalpy of Vaporization: 47.021 kJ/mol; (19)Boiling Point: 233.499 °C at 760 mmHg; (20)Vapour Pressure: 0.0560000017285347 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:c1ccc(cc1)CC#N;
(2)Std. InChI:InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2;
(3)Std. InChIKey:SUSQOBVLVYHIEX-UHFFFAOYSA-N.
Safety Information of Benzyl cyanide:
The Benzyl cyanide is harmful if swallowed and toxic by inhalation, in contact with skin and if swallowed.And it is very toxic by inhalation.When you use it ,wear suitable protective clothing and gloves ,and do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .After contact with skin, wash immediately with plenty of water(to be specified by the manufacturer) .In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) .
The toxicity data of Benzyl cyanide are as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
frog | LDLo | subcutaneous | 1100mg/kg (1100mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
guinea pig | LD50 | oral | 10mg/kg (10mg/kg) | BEHAVIORAL: GENERAL ANESTHETIC BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | National Technical Information Service. Vol. OTS0570995, |
guinea pig | LDLo | skin | 5mL/kg (5mL/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" | National Technical Information Service. Vol. OTS0570995, |
mouse | LC50 | inhalation | 100mg/m3/2H (100mg/m3) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 25, 1982. | |
mouse | LD50 | intraperitoneal | 10mg/kg (10mg/kg) | National Technical Information Service. Vol. AD277-689, | |
mouse | LD50 | oral | 45500ug/kg (45.5mg/kg) | Archives of Toxicology. Vol. 55, Pg. 47, 1984. | |
mouse | LDLo | subcutaneous | 32mg/kg (32mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 12, Pg. 447, 1904. | |
pigeon | LDLo | intramuscular | 120mg/kg (120mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 803, 1982. | |
rabbit | LD50 | skin | 270mg/kg (270mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 803, 1982. | |
rabbit | LDLo | subcutaneous | 50mg/kg (50mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899. |
rat | LC50 | inhalation | 430mg/m3/2H (430mg/m3) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Hygiene and Sanitation Vol. 32(7-9), Pg. 176, 1967. |
rat | LD50 | oral | 270mg/kg (270mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA LIVER: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 32(8), Pg. 20, 1967. |
rat | LD50 | skin | 2gm/kg (2000mg/kg) | Food and Chemical Toxicology. Vol. 20, Pg. 803, 1982. | |
rat | LDLo | intraperitoneal | 74982ug/kg (74.982mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Toxicology Letters. Vol. 10, Pg. 265, 1982. |
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