Name: 3-PHENYL-2,1-BENZISOXAZOLE-5-CARBOXYLIC ACID
SKU: 39695-71-1

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Basic Information

Molecular Structure:
CAS No.:	39695-71-1
Name:	3-PHENYL-2,1-BENZISOXAZOLE-5-CARBOXYLIC ACID
Article Data:	3

Formula:	C₁₄H₉NO₃
Molecular Weight:	239.23
Synonyms:	3-Phenyl-2,1-benzisoxazole-5-carboxylic acid;3-Phenyl-benzo[c]isoxazole-5-carboxylic acid;
Density:	1.348 g/cm³
Boiling Point:	494.8 °C at 760 mmHg
Flash Point:	253 °C
PSA:	63.33000
LogP:	3.19300

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Specification

The 2,1-Benzisoxazole-5-carboxylic acid, 3-phenyl-, with the CAS registry number 39695-71-1, is also known as 3-Phenyl-benzo[c]isoxazole-5-carboxylic acid. This chemical's molecular formula is C₁₄H₉NO₃ and molecular weight is 239.23. What's more, its systematic name is 3-phenyl-2,1-benzoxazole-5-carboxylic acid.

Physical properties of 2,1-Benzisoxazole-5-carboxylic acid, 3-phenyl- are: (1)ACD/LogP: 2.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1.46; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.62; (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: 52.33 Å²; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 66 cm³; (15)Molar Volume: 177.3 cm³; (16)Polarizability: 26.16×10^-24cm³; (17)Surface Tension: 60.5 dyne/cm; (18)Density: 1.348 g/cm³; (19)Flash Point: 253 °C; (20)Enthalpy of Vaporization: 80.27 kJ/mol; (21)Boiling Point: 494.8 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-10 mmHg at 25°C.

Preparation of 2,1-Benzisoxazole-5-carboxylic acid, 3-phenyl-: this chemical can be prepared by phenylacetonitrile and 4-nitro-benzoic acid at the ambient temperature. This reaction will need reagent NaOH and solvent ethanol. The yield is about 62%.

2,1-Benzisoxazole-5-carboxylic acid, 3-phenyl- can be prepared by phenylacetonitrile and 4-nitro-benzoic acid at the ambient temperature

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)C(=O)O
(2)InChI: InChI=1S/C14H9NO3/c16-14(17)10-6-7-12-11(8-10)13(18-15-12)9-4-2-1-3-5-9/h1-8H,(H,16,17)
(3)InChIKey: GEBDBXYYQHUKAU-UHFFFAOYSA-N