Basic information
- Name:
Benzeneacetyl chloride
- CAS No.:
103-80-0
- Molecular Structure:
- Formula:
- C8H7ClO
- Molecular Weight:
- 154.60
- Synonyms:
- Acetylchloride, phenyl- (6CI,7CI,8CI);2-Phenylacetyl chloride;2-Phenylethanoylchloride;Phenacetyl chloride;Phenylacetic acid chloride;Phenylaceticchloride;Phenylacetyl chloride;a-Phenylacetyl chloride;
- EINECS:
- 203-146-5
- Density:
- 1.16 g/cm3
- Boiling Point:
- 218.7 °C at 760 mmHg
- Flash Point:
- 90 °C
- Appearance:
- Colourless liquid
- Hazard Symbols:
C- Risk Codes:
- 34-37-14
- Safety Description:
- 26-36/37/39-45-25-27 Details
- Transport Information:
- UN 2577 8/PG 2
- particular:
- particular
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Specification
The Phenylacetyl chloride with CAS registry number of 103-80-0 is also known as Phenylacetic acid chloride. The IUPAC name is 2-Phenylacetyl chloride. It belongs to product categories of Pharmaceutical Intermediates; Acid Halides; Carbonyl Compounds; Organic Building Blocks. Its EINECS registry number is 203-146-5. In addition, the formula is C8H7ClO and the molecular weight is 154.60. This chemical is a colourless liquid that soluble in water and ether. It may destroy living tissue on contact and should be sealed in ventilated, cool, dry place away from oxidants, alkali, alcohols and water. What's more, this chemical is used as intermediates for pharmaceuticals, pesticides, spices and organic synthesis.
Physical properties about Phenylacetyl chloride are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.35; (6)ACD/BCF (pH 7.4): 29.35; (7)ACD/KOC (pH 5.5): 391; (8)ACD/KOC (pH 7.4): 391; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 40.68 cm3; (14)Molar Volume: 130.7 cm3; (15)Surface Tension: 39.2 dyne/cm; (16)Density: 1.182 g/cm3; (17)Flash Point: 90 °C; (18)Enthalpy of Vaporization: 45.51 kJ/mol; (19)Boiling Point: 218.7 °C at 760 mmHg; (20)Vapour Pressure: 0.124 mmHg at 25 °C.
Preparation of Phenylacetyl chloride: it is prepared by reaction of benzeneacetic acid with thionyl chloride. The reaction releases sulfur dioxide and hydrogen chloride gas at room temperature. When reaction is complete, the reaction mixture is heated to 30-40 °C for 25 hours and benzene is added. After steaming volatile matter, product is obtained by collecting distillate at 55-57 °C (0.133kPa). The yield is about 80-85%.
Uses of Phenylacetyl chloride: it is used to produce 1,2-diphenyl-ethanone by reaction with iodobenzene. The reaction occurs with reagent NBu4BF4, catalyst NiBr2bpy and solvent acetonitrile with ambient temperature. The yield is about 35%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system and reacts violently with water. It can cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection. Avoid contact with eyes. After using it, take off immediately all contaminated clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If accident happens or you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)CC(=O)Cl
2. InChI: InChI=1S/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2
3. InChIKey: VMZCDNSFRSVYKQ-UHFFFAOYSA-N