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| CAS No.: | 42908-86-1 |
|---|---|
| Name: | 2-(Chloromethyl)benzoyl chloride |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C8H6Cl2O |
| Molecular Weight: | 189.041 |
| Synonyms: | o-Toluoylchloride, a-chloro- (6CI,7CI);2-(Chloromethyl)benzoyl chloride;o-Chloromethylbenzoyl chloride; |
| EINECS: | 255-998-2 |
| Density: | 1.317 g/cm3 |
| Melting Point: | 17°C(lit.) |
| Boiling Point: | 282.8 °C at 760 mmHg |
| Flash Point: | 113.9 °C |
| Appearance: | COA |
| Hazard Symbols: | T |
| Risk Codes: | 22-23-34-40 |
| Safety: | 26-36/37/39-45 |
| PSA: | 17.07000 |
| LogP: | 2.80440 |
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Specification
The 2-(Chloromethyl)benzoyl chloride, with the CAS registry number 42908-86-1, is also known as Benzoyl chloride, 2-(chloromethyl)-. Its EINECS registry number is 255-998-2. This chemical's molecular formula is C8H6Cl2O and molecular weight is 189.04. Its IUPAC name is called 2-(chloromethyl)benzoyl chloride.
Physical properties of 2-(Chloromethyl)benzoyl chloride: (1)ACD/LogP: 2.48; (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): 530.98; (8)ACD/KOC (pH 7.4): 530.98; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 46.26 cm3; (14)Molar Volume: 143.5 cm3; (15)Surface Tension: 42.4 dyne/cm; (16)Density: 1.317 g/cm3; (17)Flash Point: 113.9 °C; (18)Enthalpy of Vaporization: 52.17 kJ/mol; (19)Boiling Point: 282.8 °C at 760 mmHg; (20)Vapour Pressure: 0.00329 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)CCl)C(=O)Cl
(2)InChI: InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2
(3)InChIKey: TXZFBHYDQGYOIT-UHFFFAOYSA-N