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| CAS No.: | 575-61-1 |
|---|---|
| Name: | BENZALPHTHALIDE |
| Article Data: | 40 |
| Molecular Structure: | |
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|
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| Formula: | C15H10O2 |
| Molecular Weight: | 222.243 |
| Synonyms: | Phthalide,3-benzylidene- (6CI,7CI,8CI);3-Benzalphthalide;3-Benzylidenephthalide;Benzalphthalide;Benzylidenephthalide;Escalol 547;NSC 2824; |
| EINECS: | 209-388-8 |
| Density: | 1.278 g/cm3 |
| Melting Point: | 99-102°C(lit.) |
| Boiling Point: | 374.1 °C at 760 mmHg |
| Flash Point: | 156.9 °C |
| Appearance: | Pale yellow to yellow crystalline powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 24/25-36-26 |
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Specification
The CAS register number of 1(3H)-Isobenzofuranone,3-(phenylmethylene)- is 575-61-1. It also can be called as 3-Benzylidenephthalide and the systematic name about this chemical is (3E)-3-benzylidene-2-benzofuran-1(3H)-one. The molecular formula about this chemical is C15H10O2 and the molecular weight is 222.24. It belongs to the following product categorie which includes Parmaceutical Intermediates.
Physical properties about 1(3H)-Isobenzofuranone,3-(phenylmethylene)- are: (1)ACD/LogP: 4.27; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 26.3 Å2; (5)Index of Refraction: 1.686; (6)Molar Refractivity: 66.19 cm3; (7)Molar Volume: 173.8 cm3; (8)Polarizability: 26.24x10-24cm3; (9)Surface Tension: 56 dyne/cm; (10)Density: 1.278 g/cm3; (11)Flash Point: 156.9 °C; (12)Enthalpy of Vaporization: 62.15 kJ/mol; (13)Boiling Point: 374.1 °C at 760 mmHg; (14)Vapour Pressure: 8.54E-06 mmHg at 25 °C.
Preparation: this chemical can be prepared by a-oxo-bibenzyl-2-carboxylic acid. This reaction will need reagent of alcoholic potash.
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Uses of : it can be used to produce 2-phenyl-indan-1,3-dione. The reaction time is 1 hour with reaction temperature of 150 °C. The yield is about 87%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. If you want to use this chemical, wear suitable protective clothing. When you are using it, avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2O/C(c1ccccc12)=C/c3ccccc3
(2)InChI: InChI=1/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10+
(3)InChIKey: YRTPZXMEBGTPLM-GXDHUFHOBC
(4)Std. InChI: InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-10H/b14-10+
(5)Std. InChIKey: YRTPZXMEBGTPLM-GXDHUFHOSA-N