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| CAS No.: | 36747-51-0 |
|---|---|
| Name: | 3-(DICHLOROMETHYL)BENZOYL CHLORIDE |
| Article Data: | 1 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H5Cl3O |
| Molecular Weight: | 223.486 |
| Synonyms: | 3-Dichloromethylbenzoylchloride;a,a-Dichloro-m-toluoyl chloride; |
| Density: | 1.435 g/cm3 |
| Melting Point: | 58-60 °C |
| Boiling Point: | 290.7 °C at 760 mmHg |
| Flash Point: | 121.4 °C |
| Appearance: | white crystalline chunks |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-36/37 |
| Safety: | 26-27-28-36/37/39-45 |
| PSA: | 17.07000 |
| LogP: | 3.54180 |
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Specification
The Benzoyl chloride,3-(dichloromethyl)-, with the CAS registry number 36747-51-0, is also known as a,a-Dichloro-m-toluoyl chloride. This chemical's molecular formula is C8H5Cl3O and molecular weight is 223.48. What's more, its systematic name is called 3-(Dichloromethyl)benzoyl chloride. It is white crystalline chunks and it should be kept in a cold and dry place.
Physical properties about Benzoyl chloride,3-(dichloromethyl)- are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.64; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 59.52; (6)ACD/BCF (pH 7.4): 59.52; (7)ACD/KOC (pH 5.5): 648.51; (8)ACD/KOC (pH 7.4): 648.51; (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: 1.57; (14)Molar Refractivity: 51.11 cm3; (15)Molar Volume: 155.6 cm3; (16)Surface Tension: 45.1 dyne/cm; (17)Density: 1.435 g/cm3; (18)Flash Point: 121.4 °C; (19)Enthalpy of Vaporization: 53.01 kJ/mol; (20)Boiling Point: 290.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00204 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and respiratory system. It may destroy living tissue on contact and may cause burns. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. After contacting with skin, you should wash immediately and take off immediately all contaminated clothing. 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: ClC(Cl)c1cc(C(Cl)=O)ccc1
(2) InChI: InChI=1/C8H5Cl3O/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,7H
(3) InChIKey: RXYDVDHUAVNAND-UHFFFAOYAH