Benzo[d]isoxazole-3-carboxylic acid supplier

Name
1,2-BENZISOXAZOLE-3-CARBOXYLIC ACID
EINECS
CAS No. 28691-47-6
Article Data11
CAS DataBase
Density 1.455 g/cm³
Solubility
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
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 3-Carboxy-1,2-benzisoxazole;Benzo[d]isoxazole-3-carboxylic acid;
PSA 63.33000
LogP 1.52600

Benzo[d]isoxazole-3-carboxylic acid Specification

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

Product Name

1,2-BENZISOXAZOLE-3-CARBOXYLIC ACID

Benzo[d]isoxazole-3-carboxylic acid Specification

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