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Name |
Acifran [USAN:INN] |
EINECS | N/A |
CAS No. | 72420-38-3 | Density | 1.343 g/cm3 |
PSA | 63.60000 | LogP | 1.46960 |
Solubility | N/A | Melting Point |
176° |
Formula | C12H10O4 | Boiling Point | 378.4 °C at 760 mmHg |
Molecular Weight | 218.209 | Flash Point | 149.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(?à)-Acifran;AY 25712;Acifran;Reductol; |
Article Data | 4 |
This chemical is called Acifran [USAN:INN], and its systematic name is 2-Furancarboxylic acid, 4,5-dihydro-5-methyl-4-oxo-5-phenyl-
, (+-)-. With the molecular formula of C12H10O4, its molecular weight is 218.21. The CAS registry number of this chemical is 72420-38-3. Additionally, its product category is Miscellaneous Compounds.
Other characteristics of the Acifran [USAN:INN] can be summarised as followings: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -2.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 54.94 cm3; (15)Molar Volume: 162.3 cm3; (16)Polarizability: 21.78×10-24cm3; (17)Surface Tension: 55 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 149.4 °C; (20)Enthalpy of Vaporization: 66.07 kJ/mol; (21)Boiling Point: 378.4 °C at 760 mmHg; (22)Vapour Pressure: 2.12E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C2\C=C(/OC2(c1ccccc1)C)C(=O)O
2.InChI: InChI=1/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)
3.InChIKey: DFDGRKNOFOJBAJ-UHFFFAOYAEA
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | 3gm/kg (3000mg/kg) | Journal of Medicinal Chemistry. Vol. 25, Pg. 1154, 1982. |