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| CAS No.: | 7470-14-6 |
|---|---|
| Name: | 3-Phenanthrenecarboxylic acid |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C15H10O2 |
| Molecular Weight: | 222.243 |
| Synonyms: | Phenanthrene-3-carboxylic acid;3-09-00-03498 (Beilstein Handbook Reference); |
| EINECS: | 200-258-5 |
| Density: | 1.305 g/cm3 |
| Melting Point: | 270 °C |
| Boiling Point: | 435.4 °C at 760 mmHg |
| Flash Point: | 194.8 °C |
| PSA: | 37.30000 |
| LogP: | 3.69120 |
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Specification
The 3-Phenanthrenecarboxylic acid, with the cas registry number 7470-14-6, has the systematic name of phenanthrene-3-carboxylic acid which is its IUPAC name. And the molecular formula of the chemical is C15H10O2.
The characteristics of this chemical are as followings: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.04; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 58.52; (6)ACD/BCF (pH 7.4): 1.61; (7)ACD/KOC (pH 5.5): 271.27; (8)ACD/KOC (pH 7.4): 7.48; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.743; (14)Molar Refractivity: 68.86 cm3; (15)Molar Volume: 170.1 cm3; (16)Polarizability: 27.3×10-24cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.305 g/cm3; (19)Flash Point: 194.8 °C; (20)Enthalpy of Vaporization: 72.9 kJ/mol; (21)Boiling Point: 435.4 °C at 760 mmHg; (22)Vapour Pressure: 2.37E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c3ccc2ccc1ccccc1c2c3
(2)InChI: InChI=1/C15H10O2/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H,(H,16,17)
(3)InChIKey: WYQIVZKSGGKUAX-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 263mg/kg (263mg/kg) | Journal of Medicinal Chemistry. Vol. 15, Pg. 1336, 1972. |