Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzo[d]isoxazole-3-carboxylic acid |
EINECS | N/A |
CAS No. | 28691-47-6 | Density | 1.455 g/cm3 |
PSA | 63.33000 | LogP | 1.52600 |
Solubility | N/A | Melting Point |
145-146 °C |
Formula | C8H5NO3 | Boiling Point | 379.772 °C at 760 mmHg |
Molecular Weight | 163.133 | Flash Point | 183.48 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
3-Carboxy-1,2-benzisoxazole;Benzo[d]isoxazole-3-carboxylic acid; |
Article Data | 11 |
The Benzo[d]isoxazole-3-carboxylic acid with the CAS number 28691-47-6 is also called 1,2-Benzisoxazole-3-carboxylicacid. Both the systematic name and IUPAC name are 1,2-benzoxazole-3-carboxylic acid. Its molecular formula is C8H5NO3. The product category is Oxazole.
The properties of the Benzo[d]isoxazole-3-carboxylic acid are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 63.33 Å2; (11)Index of Refraction: 1.661; (12)Molar Refractivity: 41.416 cm3; (13)Molar Volume: 112.097 cm3; (14)Polarizability: 16.419×10-24cm3; (15)Surface Tension: 67.546 dyne/cm; (16)Enthalpy of Vaporization: 66.228 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)c(no2)C(=O)O
(2)InChI: InChI=1/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
(3)InChIKey: VPYXATIIMHQAPR-UHFFFAOYAY