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189264-47-9

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Basic Information
CAS No.: 189264-47-9
Name: 3,3a,7,7aα-Tetrahydro-3aα-hydroxy-2H-6-benzofuranone
Article Data: 3
Molecular Structure:
Molecular Structure of 189264-47-9 (3,3a,7,7aα-Tetrahydro-3aα-hydroxy-2H-6-benzofuranone)
Formula: C9H11NO2
Molecular Weight: 165.18
Synonyms: (S)-A-Aminobenzenepropanoic Acid;
Density: 1.202 g/cm3
Boiling Point: 307.5 °C at 760 mmHg
Flash Point: 139.771 °C
PSA: 46.53000
LogP: 0.03540
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Specification

The Cleroindicin F, with the CAS registry number of 189264-47-9, is also known as (S)-A-Aminobenzenepropanoic Acid. This chemical's molecular formula is C9H11NO2 and molecular weight is 165.18. What's more, its systematic name is L-Phenylalanine.

Physical properties about the Cleroindicin F are: (1)ACD/LogP: 0.24; (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: 3; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 63.32 Å2; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 45.493 cm3; (13)Molar Volume: 137.437 cm3; (14)Surface Tension: 53.597 dyne/cm; (15)Density: 1.202 g/cm3; (16)Flash Point: 139.771 °C; (17)Enthalpy of Vaporization: 57.873 kJ/mol; (18)Boiling Point: 307.5 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)C[C@@H](C(=O)O)N
(2) InChI: InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
(3) InChIKey: COLNVLDHVKWLRT-QMMMGPOBBC