Cinnamyl chloride

The Cinnamyl chloride, with the CAS registry number 21087-29-6, is also known as [(1E)-3-Chloroprop-1-en-1-yl]benzene. This chemical's molecular formula is C₉H₉Cl and molecular weight is 152.62. What's more, its IUPAC name is called [(E)-3-Chloroprop-1-enyl]benzene.

Physical properties about Cinnamyl chloride are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.16; (4)ACD/LogD (pH 7.4): 3.16; (5)ACD/BCF (pH 5.5): 147.36; (6)ACD/BCF (pH 7.4): 147.36; (7)ACD/KOC (pH 5.5): 1240.87; (8)ACD/KOC (pH 7.4): 1240.87; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 46.99 cm³; (15)Molar Volume: 141.7 cm³; (16)Surface Tension: 36.5 dyne/cm; (17)Density: 1.076 g/cm³; (18)Flash Point: 96.6 °C; (19)Enthalpy of Vaporization: 45.72 kJ/mol; (20)Boiling Point: 239.6 °C at 760 mmHg; (21)Vapour Pressure: 0.0614 mmHg at 25 °C.

Preparation of Cinnamyl chloride: this chemical can be prepared by 3t-Phenyl-prop-2-en-1-ol. This reaction needs reagents 2,4,6-trichloro[1,3,5]triazone, DMF and solvent CH₂Cl₂ at temperature of 25 °C. The reaction time is 15 min. The yield is 92 %.

Uses of Cinnamyl chloride: it is used to produce other chemicals. For example, it can react with Acetoacetic acid ethyl ester to get 2-trans-Cinnamyl-acetoacetic acid ethyl ester. The reaction occurs with reagents potassium carbonate, acetone.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. It at very low levels cause damage to health and it is very toxic by inhalation. If swallowed, it's harmful to health. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. 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/C=C/c1ccccc1
(2) InChI: InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
(3) InChIKey: IWTYTFSSTWXZFU-QPJJXVBHSA-N