-
Name
4-CHLOROBENZYL ISOTHIOCYANATE
- EINECS
- CAS No. 3694-45-9
- Article Data10
- CAS DataBase
- Density 1.18g/cm3
- Solubility 27.18mg/L(25 oC)
- Melting Point
- Formula C8H6 Cl N S
- Boiling Point 278.7°Cat760mmHg
- Molecular Weight 183.661
- Flash Point 122.4°C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal and intravenous routes. See also ESTERS and THIOCYANATES. When heated to decomposition it emits very toxic fumes of SOx, 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
- PSA 44.45000
- LogP 2.94280
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: .gif){kind=small}
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) | Effect | 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: 
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 SOx, Cl− and CN−.
Related Products
- 4-Chlorobenzyl chloride
- 4-CHLOROBENZYL CYANIDE
- 4-Chlorobenzyl isothiocyanate
- 4-Chlorobenzyl mercaptan
- 4-Chlorobenzylmagnesium chloride
- 4-Chlorobenzylamine
- 4-Chlorobenzyl bromide
- 4-Chlorobenzyl alcohol
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