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| CAS No.: | 590-02-3 |
|---|---|
| Name: | Butyl 2-chloroacetate |
| Molecular Structure: | |
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|
|
| Formula: | C6H11ClO2 |
| Molecular Weight: | 150.605 |
| Synonyms: | Aceticacid, chloro-, butyl ester (6CI,7CI,8CI,9CI);Butyl chloroacetate;Butylmonochloroacetate;Chloroacetic acid butyl ester;Chloroacetic acid n-butylester;NSC 1212;n-Butyl chloroacetate; |
| EINECS: | 209-670-0 |
| Density: | 1.057 g/cm3 |
| Boiling Point: | 180.6 °C at 760 mmHg |
| Flash Point: | 79.9 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 10-36/37/38-34 |
| Safety: | 16-26-45-36/37/39-23 |
| PSA: | 26.30000 |
| LogP: | 1.56850 |
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Specification
The Butyl 2-chloroacetate with the CAS number 590-02-3 is also called Acetic acid, 2-chloro-,butyl ester. The systematic name is butyl chloroacetate. Its molecular formula is C6H11ClO2. The EINECS registry number is 209-670-0. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.58; (6)ACD/BCF (pH 7.4): 19.58; (7)ACD/KOC (pH 5.5): 292.62; (8)ACD/KOC (pH 7.4): 292.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 36.47 cm3; (15)Molar Volume: 142.4 cm3; (16)Polarizability: 14.45×10-24cm3; (17)Surface Tension: 30.2 dyne/cm; (18)Enthalpy of Vaporization: 41.68 kJ/mol; (19)Vapour Pressure: 0.89 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is flammable and can cause burns. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should not breathe vapour. Secondly, you should wear suitable protective clothing, gloves and eye/face protection. Thirdly in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally you should keep this chemical away from sources of ignition.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)OCCCC
(2)InChI: InChI=1/C6H11ClO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3
(3)InChIKey: YJRGMUWRPCPLNH-UHFFFAOYAP