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| CAS No.: | 628-11-5 |
|---|---|
| Name: | 3-Chloropropyl chloroformate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C4H6Cl2O2 |
| Molecular Weight: | 156.996 |
| Synonyms: | Formicacid, chloro-, 3-chloropropyl ester (8CI);(3-Chloropropoxy)carbonyl chloride;3-Chloropropyl chloroformate;g-Chloropropyl chloroformate; |
| EINECS: | 425-770-9 |
| Density: | 1.299 g/cm3 |
| Boiling Point: | 177.8 °C at 760 mmHg |
| Flash Point: | 74.5 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-27-36/37/39-45 |
| Transport Information: | UN 3277 6.1/PG 2 |
| PSA: | 26.30000 |
| LogP: | 1.99070 |
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Specification
The CAS register number of 3-Chloropropyl chloroformate is 628-11-5. It also can be called as 3-Chloro-1-propyl chloroformate and the IUPAC name about this chemical is 3-chloropropyl carbonochloridate. The molecular formula about this chemical is C4H6Cl2O2 and the molecular weight is 156.99. It belongs to the following product categories, such as Chloroformates; Acid Halides; Carbonyl Compounds; Organic Building Blocks and so on.
Physical properties about 3-Chloropropyl chloroformate are: (1)ACD/LogP: 1.90; (2)ACD/LogD (pH 5.5): 1.9; (3)ACD/LogD (pH 7.4): 1.9; (4)ACD/BCF (pH 5.5): 16.25; (5)ACD/BCF (pH 7.4): 16.25; (6)ACD/KOC (pH 5.5): 256.11; (7)ACD/KOC (pH 7.4): 256.11; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 26.3Å2; (11)Index of Refraction: 1.443; (12)Molar Refractivity: 32.05 cm3; (13)Molar Volume: 120.8 cm3; (14)Polarizability: 12.7x10-24cm3; (15)Surface Tension: 34.5 dyne/cm; (16)Enthalpy of Vaporization: 41.41 kJ/mol; (17)Boiling Point: 177.8 °C at 760 mmHg; (18)Vapour Pressure: 1.02 mmHg at 25°C.
Preparation: this chemical can be prepared by oxetane and chlorocarbonic acid trichloromethyl ester. This reaction will need catalyst chlorocarbonic acid trichloromethyl ester. The reaction time is 6 hour(s) with reaction temperature of 50 ℃. The yield is about 90%.
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When you are using this chemical, please be cautious about it as the following:
This chemical can causes burns. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you need take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice and in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)OCCCCl
(2)InChI: InChI=1/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2
(3)InChIKey: MTXMEFUEBCFWCY-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C4H6Cl2O2/c5-2-1-3-8-4(6)7/h1-3H2
(5)Std. InChIKey: MTXMEFUEBCFWCY-UHFFFAOYSA-N