Basic information
- Name:
Benzoyl chloride,4-(chloromethyl)-
- Superlist Name:
- 4-(Chloromethyl)benzoyl chloride
- CAS No.:
876-08-4
- Molecular Structure:
- Formula:
- C8H6Cl2O
- Molecular Weight:
- 189.04
- Synonyms:
- p-Toluoylchloride, a-chloro- (6CI,7CI,8CI);4-(Chloromethyl)benzoyl chloride;NSC 508741;p-(Chloromethyl)benzoyl chloride;a-Chloro-p-toluoyl chloride;
- EINECS:
- 212-881-0
- Density:
- 1.317 g/cm3
- Melting Point:
- 30-32 °C(lit.)
- Boiling Point:
- 275.6 °C at 760 mmHg
- Flash Point:
- 92.8 °C
- Appearance:
- white to light beige low melting crystalline mass
- Hazard Symbols:
C- Risk Codes:
- 34-36/37
- Safety Description:
- 23-26-27-36/37/39-45-25 Details
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Specification
The Benzoyl chloride,4-(chloromethyl)- with the CAS number 876-08-4 is also called p-Toluoylchloride, a-chloro- (6CI,7CI,8CI). Both the systematic name and IUPAC name are 4-(chloromethyl)benzoyl chloride. Its molecular formula is C8H6Cl2O. The EINECS registry number is 212-881-0. This chemcial belongs to the following product categories: (1)Acid Halides; (2)Carbonyl Compounds; (3)Organic Building Blocks.
The properties of the Benzoyl chloride,4-(chloromethyl)- are: (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)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 46.26 cm3; (15)Molar Volume: 143.5 cm3; (16)Polarizability: 18.33×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Enthalpy of Vaporization: 51.4 kJ/mol; (19)Vapour Pressure: 0.00505 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-chloromethyl-benzoic acid. This reaction needs reagent thionyl chloride.
Uses: This chemical can react with methylmagnesium iodide to prepare 2-(4-chloromethylphenyl)propan-2-ol. This reaction needs solvent diethyl ether at temperature of -78 °C. The yield is 83%.
While using this chemical, you should be very cautious. This chemical can cause burns. It is not only irritating to skin, but also irritating to 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. Fourthly, you should take off immediately all contaminated clothing. Finally, in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1ccc(C(Cl)=O)cc1
(2)InChI: InChI=1/C8H6Cl2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2
(3)InChIKey: RCOVTJVRTZGSBP-UHFFFAOYAX
