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CAS No.: | 261350-47-4 |
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Name: | 2,1-Benzisoxazole-3-carboxylic acid, 4,5,6,7-tetrahydro- |
Molecular Structure: | |
Formula: | C8H9NO3 |
Molecular Weight: | 167.164 |
Synonyms: | 4,5,6,7-Tetrahydrobenzo[c]isoxazole-3-carboxylicacid; |
Density: | 1.339 g/cm3 |
Melting Point: | 128-130 °C(Solv: hexane (110-54-3); chloroform (67-66-3)) |
Boiling Point: | 376.1 °C at 760 mmHg |
Flash Point: | 181.3 °C |
PSA: | 63.33000 |
LogP: | 1.25160 |
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This chemical is called 2,1-Benzisoxazole-3-carboxylicacid, 4,5,6,7-tetrahydro-, and its systematic name is 4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxylic acid. With the molecular formula of C8H9NO3, its molecular weight is 167.16. The CAS registry number of this chemical is 261350-47-4. Additionally, its product category is Oxazole.
Other characteristics of the 2,1-Benzisoxazole-3-carboxylicacid, 4,5,6,7-tetrahydro- can be summarised as followings: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 63.33 Å2; (7)Index of Refraction: 1.56; (8)Molar Refractivity: 40.35 cm3; (9)Molar Volume: 124.8 cm3; (10)Polarizability: 15.99×10-24cm3; (11)Surface Tension: 57.5 dyne/cm; (12)Density: 1.339 g/cm3; (13)Flash Point: 181.3 °C; (14)Enthalpy of Vaporization: 65.8 kJ/mol; (15)Boiling Point: 376.1 °C at 760 mmHg; (16)Vapour Pressure: 2.51E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES:C1CCc2c(c(on2)C(=O)O)C1
2.InChI: InChI=1/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-4H2,(H,10,11)
3.InChIKey: RZZGDFMRRLFKRP-UHFFFAOYAM