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Name	4-Chlorobenzyl isothiocyanate	EINECS	N/A
CAS No.	3694-45-9	Density	1.18g/cm³
PSA	44.45000	LogP	2.94280
Solubility	27.18mg/L(25 oC)	Melting Point	N/A
Formula	C8H6 Cl N S	Boiling Point	278.7°Cat760mmHg
Molecular Weight	183.661	Flash Point	122.4°C
Transport Information	N/A	Appearance	N/A
Safety	Poison by intraperitoneal and intravenous routes. See also ESTERS and THIOCYANATES. When heated to decomposition it emits very toxic fumes of SO_x, Cl⁻ and CN⁻.	Risk Codes	20/21/22-36/37/38
Molecular Structure		Hazard Symbols
Synonyms	Isothiocyanicacid, p-chlorobenzyl ester (7CI,8CI); Toluene, p-chloro-a-isothiocyanato- (6CI);1-Chloro-4-(isothiocyanatomethyl)benzene;1-Isothiocyanatomethyl-4-chlorobenzene; 4-Chlorobenzyl isothiocyanate; NSC221238; p-Chlorobenzyl isothiocyanate	Article Data	10

4-Chlorobenzyl isothiocyanate Chemical Properties

IUPAC Name: 1-Chloro-4-(isothiocyanatomethyl)benzene
Synonyms of 4-Chlorobenzyl isothiocyanate (CAS NO.3694-45-9): Isothiocyanic acid, p-chlorobenzyl ester ; Toluene, p-chloro-alpha-isothiocyanato- (6CI) ; p-Chlorobenzyl isothiocyanate ; Benzene, 1-chloro-4-(isothiocyanatomethyl)- (9CI)
Product Categories: Alkyl;Halogenated Hydrocarbons;Organic Building Blocks
CAS NO: 3694-45-9
Molecular Formula: C₄H₈BrF
Molecular Weight : 155.0087
Molecular Structure:
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 2
Polar Surface Area: 44.45 Å²
Index of Refraction: 1.581
Molar Refractivity: 51.84 cm³
Molar Volume: 155.4 cm³
Surface Tension: 37.9 dyne/cm
Density: 1.18 g/cm³
Flash Point: 122.4 °C
Enthalpy of Vaporization: 49.65 kJ/mol
Boiling Point: 278.7 °C at 760 mmHg
Vapour Pressure: 0.0071 mmHg at 25°C
Sensitive: Moisture Sensitive

4-Chlorobenzyl isothiocyanate Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)	U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02757,
mouse	LDLo	intraperitoneal	100mg/kg (100mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 21, Pg. 121, 1971.
rat	LDLo	intraperitoneal	100mg/kg (100mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 16, Pg. 870, 1966.

4-Chlorobenzyl isothiocyanate Safety Profile

Hazard Codes: Toxic T
Risk Statements: 20/21/22-36/37/38
R20/21/22: 4-Chlorobenzyl isothiocyanate (CAS NO.3694-45-9) is harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 2810
RTECS: NX8470000
HazardClass: 6.1
PackingGroup: II

Poison by intraperitoneal and intravenous routes. See also ESTERS and THIOCYANATES. When 4-Chlorobenzyl isothiocyanate (CAS NO.3694-45-9) is heated to decomposition, it emits very toxic fumes of SO_x, Cl⁻ and CN⁻.

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