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Name |
5-Benzofurancarboxylicacid, 3-methyl- |
EINECS | N/A |
CAS No. | 501892-99-5 | Density | 1.303 g/cm3 |
PSA | 50.44000 | LogP | 2.43940 |
Solubility | N/A | Melting Point |
N/A |
Formula | C10H8O3 | Boiling Point | 346 °C at 760 mmHg |
Molecular Weight | 176.17 | Flash Point | 163 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Methyl-1-benzofuran-5-carboxylic acid;3-Methylbenzofuran-5-carboxylic acid; |
Article Data | 5 |
The 5-Benzofurancarboxylicacid, 3-methyl- with CAS registry number of 3781-93-9 is also called 3-methyl-1-benzofuran-5-carboxylic acid. In addition, the formula is C11H8O3 and the molecular weight is 176.17.
Physical properties about this chemical are: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 3.46; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.7; (8)ACD/KOC (pH 7.4): 1.02; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 50.44 Å2; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 48.15 cm3; (15)Molar Volume: 135.1 cm3; (16)Polarizability: 19.08 ×10-24cm3; (17)Surface Tension: 53.1 dyne/cm; (18)Density: 1.303 g/cm3; (19)Flash Point: 163 °C; (20)Enthalpy of Vaporization: 62.28 kJ/mol; (21)Boiling Point: 346 °C at 760 mmHg; (22)Vapour Pressure: 2.25E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2c(cc1)occ2C
(2)InChI: InChI=1/C10H8O3/c1-6-5-13-9-3-2-7(10(11)12)4-8(6)9/h2-5H,1H3,(H,11,12)
(3)InChIKey: ICGCSXAZTJXZAG-UHFFFAOYAJ