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| CAS No.: | 63024-77-1 |
|---|---|
| Name: | 3-(Chloromethyl)benzoyl chloride |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C8H6Cl2O |
| Molecular Weight: | 189.041 |
| Synonyms: | m-Toluoylchloride, a-chloro- (6CI);m-(Chloromethyl)benzoyl chloride; |
| EINECS: | 263-799-7 |
| Density: | 1.317 g/cm3 |
| Melting Point: | 4 °C |
| Boiling Point: | 268.093 °C at 760 mmHg |
| Flash Point: | 109.968 °C |
| Appearance: | yellow powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45-25 |
| Transport Information: | UN 3265 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 2.80440 |
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Specification
The 3-(Chloromethyl)benzoyl chloride, with the CAS registry number 63024-77-1, is also known as Benzoyl chloride, 3-(chloromethyl)-. It belongs to the product categories of Acidhalide; Halometyl; Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 263-799-7. This chemical's molecular formula is C8H6Cl2O and molecular weight is 189.04. What's more, its IUPAC name is the same with its product name. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 3-(Chloromethyl)benzoyl chloride are: (1)ACD/LogP: 2.478; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.48; (4)ACD/LogD (pH 7.4): 2.48; (5)ACD/BCF (pH 5.5): 45.01; (6)ACD/BCF (pH 7.4): 45.01; (7)ACD/KOC (pH 5.5): 530.99; (8)ACD/KOC (pH 7.4): 530.99; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 46.263 cm3; (15)Molar Volume: 143.537 cm3; (16)Polarizability: 18.34×10-24cm3; (17)Surface Tension: 42.44 dyne/cm; (18)Density: 1.317 g/cm3; (19)Flash Point: 109.968 °C; (20)Enthalpy of Vaporization: 50.615 kJ/mol; (21)Boiling Point: 268.093 °C at 760 mmHg ; (22)Vapour Pressure: 0.0080 mmHg at 25 °C.
Uses of 3-(Chloromethyl)benzoyl chloride: it is used to produce other chemicals. For example, it can react with ethanol to get 3-chloromethyl-benzoic acid ethyl ester. The reaction occurs with reagent tetrahydrofuran and other condition of heating for 11 hours. The yield is 83 %.
benzoyl chloride.jpg)
When you are dealing with this chemical, you should be very careful. This chemical may destroy living tissue on contact and may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. You must avoid contacting with eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCc1cc(C(Cl)=O)ccc1
(2) InChI: InChI=1S/C8H6Cl2O/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2
(3) InChIKey: YCAIYRWHKSJKEB-UHFFFAOYSA-N