CAS No.2687-12-9,Cinnamyl chloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2687-12-9
Name:	Cinnamyl chloride
Article Data:	56

Formula:	C₉H₉Cl
Molecular Weight:	152.623
Synonyms:	Benzene,(3-chloro-1-propenyl)- (9CI);Benzene, (3-chloropropenyl)- (6CI,7CI,8CI);Benzene, (g-chloropropenyl)- (3CI);(3-Chloro-1-propenyl)benzene;1-Chloro-3-phenyl-2-propene;1-Propene,3-chloro-1-phenyl-;3-Chloro-1-phenyl-1-propene;3-Chloro-1-phenylpropene;3-Phenyl-2-propen-1-yl chloride;3-Phenyl-2-propenyl chloride;3-Phenylallylchloride;NSC 5599;b-Chloromethylstyrene;
EINECS:	220-246-4
Density:	1.076 g/cm³
Melting Point:	-19 °C(lit.)
Boiling Point:	239.6 °C at 760 mmHg
Flash Point:	96.6 °C
Solubility:	0.2 g/L (20 °C) in water
Appearance:	light yellow liquid
Hazard Symbols:	C,img src=/images/T+.gif alt=Very toxic >T+
Risk Codes:	22-26-34-43-36
Safety:	26-28-36/37/39-45-28A-23
Transport Information:	UN 1760 8/PG 2
PSA:	0.00000
LogP:	2.93860

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Specification

The Benzene,(3-chloro-1-propen-1-yl)-, with CAS registry number 2687-12-9, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of (3-chloroprop-1-en-1-yl)benzene. This chemical is a kind of yellow to yellow-brown liquid. And it should be stored in the refrigerator. What's more, its EINECS is 220-246-4. The main use of this chemical is for organic synthesis and medicines intermediates. And this chemical can be prepared by the chloromethylation of phenylethylene.

Physical properties of Benzene,(3-chloro-1-propen-1-yl)-: (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)Polarizability: 18.62×10^-24cm³; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.076 g/cm³; (19)Flash Point: 96.6 °C; (20)Enthalpy of Vaporization: 45.72 kJ/mol; (21)Boiling Point: 239.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0614 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-phenyl-prop-2-en-1-ol. This reaction will need reagents PPh₃, Me₂SeCl₂ and solvent benzene. The reaction time is 2 day(s). The yield is about 66%.

When you are using this chemical, please be cautious about it as the following:
The Benzene,(3-chloro-1-propen-1-yl)- is harmful if swallowed. And this chemical is very toxic by inhalation. It may also cause burns and cause sensitization by skin contact. It rritates to eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC=Cc1ccccc1
(2)InChI: InChI=1/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
(3)InChIKey: IWTYTFSSTWXZFU-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
(5)Std. InChIKey: IWTYTFSSTWXZFU-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LC50	inhalation	29mg/m³/4H (29mg/m³)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Toksikologicheskii Vestnik. Vol. (4), Pg. 30, 1997.