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| CAS No.: | 5345-89-1 |
|---|---|
| Name: | 2,6-DICHLOROCINNAMIC ACID |
| Molecular Structure: | |
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| Formula: | C9H6Cl2O2 |
| Molecular Weight: | 217.051 |
| Synonyms: | Cinnamicacid, 2,6-dichloro- (6CI,7CI,8CI);2,6-Dichlorocinnamic acid;NSC 1762; |
| EINECS: | 226-301-9 |
| Density: | 1.457 g/cm3 |
| Melting Point: | 192-196 °C |
| Boiling Point: | 355.815 °C at 760 mmHg |
| Flash Point: | 168.991 °C |
| Appearance: | white to light pink powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 37/38 |
| Safety: | 37 |
| PSA: | 37.30000 |
| LogP: | 3.09120 |
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Specification
The 2-Propenoic acid,3-(2,6-dichlorophenyl)-, with CAS registry number 5345-89-1, belongs to the following product category: Aromatic Cinnamic Acids, Esters and Derivatives. It has the systematic name of (2E)-3-(2,6-dichlorophenyl)prop-2-enoic acid. This chemical is a kind of white to light pink powder. What's more, its EINECS is 226-301-9.
Physical properties of 2-Propenoic acid,3-(2,6-dichlorophenyl)-: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/BCF (pH 5.5): 1.37; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.39; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.637; (13)Molar Refractivity: 53.49 cm3; (14)Molar Volume: 148.9 cm3; (15)Polarizability: 21.2×10-24cm3; (16)Surface Tension: 54 dyne/cm; (17)Density: 1.457 g/cm3; (18)Flash Point: 169 °C; (19)Enthalpy of Vaporization: 63.42 kJ/mol; (20)Boiling Point: 355.8 °C at 760 mmHg; (21)Vapour Pressure: 1.12E-05 mmHg at 25°C.
Uses of 2-Propenoic acid,3-(2,6-dichlorophenyl)-: it can be used to produce 5-chloro-chromen-2-one. This reaction will need solvent methanol. The reaction time is 30 min. The yield is about 32%.
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When you are using this chemical, please be cautious about it as the following:
The 2-Propenoic acid,3-(2,6-dichlorophenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(Cl)c1/C=C/C(=O)O
(2)InChI: InChI=1/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+
(3)InChIKey: OIPVGRCXMFBNAN-SNAWJCMRBV
(4)Std. InChI: InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+
(5)Std. InChIKey: OIPVGRCXMFBNAN-SNAWJCMRSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 250mg/kg (250mg/kg) | BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: ATAXIA BEHAVIORAL: REGIDITY | Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987. |