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| CAS No.: | 16618-72-7 |
|---|---|
| Name: | 3-PHENYL-1-INDANONE |
| Molecular Structure: | |
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|
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| Formula: | C15H12O |
| Molecular Weight: | 208.26 |
| Synonyms: | 1-Indanone,3-phenyl- (6CI,7CI,8CI);3-Phenylindan-1-one;3-Phenylindanone;NSC 82364;1-Indanone, 3-phenyl-; |
| Density: | 1.162 g/cm3 |
| Melting Point: | 75-78 °C |
| Boiling Point: | 331 °C at 760 mmHg |
| Flash Point: | 142.3 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 22-36/37 |
| PSA: | 17.07000 |
| LogP: | 3.40490 |
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Specification
The IUPAC name of 1-Indanone, 3-phenyl- is 3-Phenyl-2,3-dihydroinden-1-one. With the CAS registry number 16618-72-7, it is also named as 3-Phenylindanone. The product's categories are C15 to C38; Carbonyl Compounds; Ketones. In addition, its molecular formula is C15H12O and molecular weight is 208.26.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 249.73; (6)ACD/BCF (pH 7.4): 249.73; (7)ACD/KOC (pH 5.5): 1810.18; (8)ACD/KOC (pH 7.4): 1810.18; (9)H bond acceptors: 1; (10)H bond donors: 0; (11)Freely Rotating Bonds: 1; (12)Index of Refraction: 1.62; (13)Molar Refractivity: 63 cm3; (14)Molar Volume: 179.2 cm3; (15)Surface Tension: 47.1 dyne/cm; (16)Density: 1.162 g/cm3; (17)Flash Point: 142.3 °C; (18)Melting Point: 75-78 °C; (19)Enthalpy of Vaporization: 57.37 kJ/mol; (20)Boiling Point: 331 °C at 760 mmHg; (21)Vapour Pressure: 0.00016 mmHg at 25 °C.
Preparation of 1-Indanone, 3-phenyl-: this chemical can be prepared by 3,3-Diphenyl-propionic acid.
This reaction needs Triphenylphosphine oxide, Triflic anhydride and 1,2-Dichloro-ethane at temperature of 83 °C. The reaction time is 30 min. The yield is 92 %.
Uses of 1-Indanone, 3-phenyl-: it can react with 2-(2-Ethoxy-ethoxy)-ethanol to get 1-Phenyl-indan.
This reaction needs Potassium hydroxide and 85% Hydrazine hydrate by heating for 1 hour. The yield is 45 %.
When you are using this chemical, please be cautious about it as the following: 1-Indanone, 3-phenyl- is harmful if swallowed. You should not not breathe dust. And please wear suitable protective clothing and gloves when use it.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C3c1ccccc1C(c2ccccc2)C3
(2)InChI:InChI=1/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2
(3)InChIKey:SIUOTMYWHGODQX-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2
(5)Std. InChIKey:SIUOTMYWHGODQX-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02960, | |
| mouse | LD50 | oral | 1600mg/kg (1600mg/kg) | Journal of Medicinal Chemistry. Vol. 22, Pg. 1464, 1979. |