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| CAS No.: | 140-18-1 |
|---|---|
| Name: | Benzyl 2-chloroacetate |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C9H9ClO2 |
| Molecular Weight: | 184.622 |
| Synonyms: | Aceticacid, chloro-, benzyl ester (6CI,7CI,8CI);Acetic acid, chloro-, phenylmethylester (9CI);Benzyl 2-chloroacetate;Benzyl chloroacetate;Benzyl a-chloroacetate;Chloroacetic acidbenzyl ester;NSC 8061; |
| EINECS: | 205-400-0 |
| Density: | 1.202 g/cm3 |
| Melting Point: | 90 |
| Boiling Point: | 252.847 °C at 760 mmHg |
| Flash Point: | 117.916 °C |
| Solubility: | insoluble in water |
| Appearance: | Colorless liquid. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 26.30000 |
| LogP: | 1.96860 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
The Benzyl chloroacetate, with the CAS registry number 140-18-1, is also known as Acetic acid, 2-chloro-, phenylmethyl ester. It belongs to the product categories of C8 to C9; Carbonyl Compounds; Esters. Its EINECS registry number is 205-400-0. This chemical's molecular formula is C9H9ClO2 and molecular weight is 184.61956. Its IUPAC name is called benzyl 2-chloroacetate. This product which can be used in organic syntheses should be kept sealed.
Physical properties of Benzyl chloroacetate: (1)ACD/LogP: 2.20; (2)ACD/LogD (pH 5.5): 2.2; (3)ACD/LogD (pH 7.4): 2.2; (4)ACD/BCF (pH 5.5): 27.87; (5)ACD/BCF (pH 7.4): 27.87; (6)ACD/KOC (pH 5.5): 376.72; (7)ACD/KOC (pH 7.4): 376.72; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Index of Refraction: 1.524; (11)Molar Refractivity: 47.05 cm3; (12)Molar Volume: 153.6 cm3; (13)Surface Tension: 40.2 dyne/cm; (14)Density: 1.201 g/cm3; (15)Flash Point: 117.9 °C; (16)Enthalpy of Vaporization: 49.02 kJ/mol; (17)Boiling Point: 252.8 °C at 760 mmHg; (18)Vapour Pressure: 0.0189 mmHg at 25°C.
Preparation: this chemical can be prepared by chloroacetic acid and phenylmethanol. This reaction will need reagent HCl.
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Uses of Benzyl chloroacetate: it can be used to produce benzyl diethylphosphonoacetate at temperature of 0 °C. This reaction will need solvent tetrahydrofuran with reaction time of 0.5 hours. The yield is about 60%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)COC(=O)CCl
(2)InChI: InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)InChIKey: SOGXBRHOWDEKQB-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intraperitoneal | 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 8, Pg. 99, 1956. |