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Benzyl chloroformate

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Name Benzyl chloroformate EINECS 207-925-0
CAS No. 501-53-1 Density 1.244 g/cm3
Solubility Soluble in most organic solvents; usually use in water, dichloromethane, THF, ether or toluene Melting Point -20 °C
Formula C8H7ClO2 Boiling Point 223.984 °C at 760 mmHg
Molecular Weight 170.59 Flash Point 73.488 °C
Transport Information UN 2924 3/PG 2 Appearance light yellow liquid
Safety 53-26-36/37/39-45-60-61-62-46 Risk Codes 45-20-34-48/22-50/53-67-65-63-48/20-11
Molecular Structure Molecular Structure of 501-53-1 (Benzyl chloroformate) Hazard Symbols ToxicT, CorrosiveC, DangerousN, FlammableF
Synonyms

Benzyl chlorocarbonate;Benzyloxycarbonyl chloride;Benzylcarbonyl chloride;Z-Cl;Benzyl carbonochloridate;Carbobenzoxy chloride;Chloroformic acid, benzyl ester;Formic acid, chloro-, benzyl ester;Carbonochloridic acid, phenylmethyl ester;Benzyl Chlorofomate;n-Amyl chloroformate,n-pentyl chloroformate;CBZ-CL;Benzyl chloroformate (CBZ-Cl);Carboobenzoxy Chloride;Cbz-Cl (Carboobenzoxy Chloride);

 

Specification

The Benzyl chloroformate, with the CAS registry number 501-53-1, is also known as Carbonochloridic acid, phenylmethyl ester. It belongs to the product categories of Pharmaceutical Intermediates; Benzene derivatives; Amino Acid Derivatives; Aromatic Esters; Chloroformates; N-Protecting Reagents; Biochemistry; Peptide Synthesis; Protection & Derivatization Reagents (for Synthesis); Protective Reagents (Peptide Synthesis); Synthetic Organic Chemistry; Cbz-Amino acid series. Its EINECS number is 207-925-0. This chemical's molecular formula is C8H7ClO2 and molecular weight is 170.59. What's more, its systematic name is Benzyl carbonochloridate. It should be sealed and stored in a ventilated and dry place. Its storage temperature is 2 - 8°C. This chemical is used in organic synthesis for the introduction of the carboxybenzyl (Cbz,Z) protecting group for amines. It is also a carcinogen.

Physical properties of Benzyl chloroformate are:
(1)ACD/LogP: 1.862; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.86; (5)ACD/BCF (pH 5.5): 15.32; (6)ACD/BCF (pH 7.4): 15.32; (7)ACD/KOC (pH 5.5): 245.54; (8)ACD/KOC (pH 7.4): 245.54; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 42.426 cm3; (15)Molar Volume: 137.118 cm3; (16)Polarizability: 16.819×10-24cm3; (17)Surface Tension: 41.04 dyne/cm; (18)Density: 1.244 g/cm3; (19)Flash Point: 73.488 °C; (20)Enthalpy of Vaporization: 46.048 kJ/mol; (21)Boiling Point: 223.984 °C at 760 mmHg; (22)Vapour Pressure: 0.093 mmHg at 25°C.

Preparation of Benzyl chloroformate:
This chemical can be prepared by phosgene and benzyl alcohol. The yield is about 91-94%. It can also be prepared by benzyl alcohol and trichloromethyl chloroformate. In laboratory, it can be prepared by benzyl alcohol and phosgene in the present of toluene.

Uses of Benzyl chloroformate:
It can be used to produce N-benzyloxycarbonyl-anthranilic acid at the ambient temperature. It will need reagent 1N NaOH and solvent dioxane. The yield is about 72%.
Benzyl chloroformate can be used to produce N-benzyloxycarbonyl-anthranilic acid at the ambient temperature

Safety information of Benzyl chloroformate:
When you are using Benzyl chloroformate, please be cautious about it as the following:This chemical is harmful as it has a danger of serious damage to health by prolonged exposure through inhalation or if swallowed. It is very toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environmen. Moreover, it may cause cancer. This substance is harmful by inhalation and is harmful as it may cause lung damage if swallowed. If swallowed, it will not induce vomiting, but you should seek medical advice immediately and show this container or label. It can cause burns and is highly flammable. It has a possible risk of harm to the unborn child. Its Vapours may cause drowsiness and dizziness. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible). It must be avoided exposure, and you need to obtain special instructions before use. This material and its container must be disposed of as hazardous waste. You should avoid releasing to the environment, and you need to refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)OCc1ccccc1
(2)Std. InChI: InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
(3)Std. InChIKey: HSDAJNMJOMSNEV-UHFFFAOYSA-N

The toxicity data of Benzyl chloroformate is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LC50 inhalation 590mg/m3/4H (590mg/m3)   National Technical Information Service. Vol. OTS0539682,
rat LD50 oral 3gm/kg (3000mg/kg)   National Technical Information Service. Vol. OTS0539682,

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