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Benzyl cyanide

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Name Benzyl cyanide EINECS 205-410-5
CAS No. 140-29-4 Density 1.013 g/cm3
Solubility insoluble in water: <0.1 g/100 mL at 17 °C Melting Point -24 °C(lit.)
Formula C8H7N Boiling Point 233.499 °C at 760 mmHg
Molecular Weight 117.15 Flash Point 101.667 °C
Transport Information UN 2470 6.1/PG 3 Appearance colourless liquid
Safety 28-36/37-45-23 Risk Codes 22-24-26-23/24/25
Molecular Structure Molecular Structure of 140-29-4 (Benzyl cyanide) Hazard Symbols VeryT+,ToxicT
Synonyms

Acetonitrile,phenyl- (6CI,7CI,8CI);(Cyanomethyl)benzene;2-Phenylacetonitrile;2-Phenylethanenitrile;Phenylacetonitrile;

 

Specification

 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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