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| CAS No.: | 92-45-5 |
|---|---|
| Name: | 3-CHLOROCOUMARIN |
| Molecular Structure: | |
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|
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| Formula: | C9H5ClO2 |
| Molecular Weight: | 180.59 |
| Synonyms: | Coumarin,3-chloro- (6CI,7CI,8CI);3-Chlorocoumarin;NSC 54855; |
| Density: | 1.4 g/cm3 |
| Melting Point: | 121-125 °C(lit.) |
| Boiling Point: | 325.4 °C at 760 mmHg |
| Flash Point: | 175 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36 |
| Safety: | 26-36 |
| PSA: | 30.21000 |
| LogP: | 2.44640 |
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- Total:26 Page 1 of 1 1
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Specification
This chemical is called 2H-1-Benzopyran-2-one, 3-chloro-, and its systematic name is 3-chloro-2H-chromen-2-one. With the molecular formula of C9H5ClO2, its molecular weight is 180.59. The CAS registry number of this chemical is 92-45-5. Additionally, its product categories are Coumarins; Building Blocks; Coumarins Heterocyclic Building Blocks.
Other characteristics of the 2H-1-Benzopyran-2-one, 3-chloro- can be summarised as followings: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.03; (4)ACD/LogD (pH 7.4): 2.03; (5)ACD/BCF (pH 5.5): 20.4; (6)ACD/BCF (pH 7.4): 20.4; (7)ACD/KOC (pH 5.5): 301.28; (8)ACD/KOC (pH 7.4): 301.28; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 44.96 cm3; (15)Molar Volume: 128.3 cm3; (16)Polarizability: 17.82×10-24cm3; (17)Surface Tension: 49.7 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 175 °C; (20)Enthalpy of Vaporization: 56.76 kJ/mol; (21)Boiling Point: 325.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00023 mmHg at 25°C.
Uses of this chemical: The 2H-1-Benzopyran-2-one, 3-chloro- could react with morpholine, and obtain the 4-(benzofuran-2-carbonyl)-morpholine. This reaction should be taken at ambient temperature. The yield is 80 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is harmful if swallowed. It's irritating to eyes. Wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Cl\C1=C\c2c(OC1=O)cccc2
2.InChI: InChI=1/C9H5ClO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H
3.InChIKey: CKCOPMSBJBNBCQ-UHFFFAOYAB