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78853-38-0

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Basic Information
CAS No.: 78853-38-0
Name: 2-IT
Molecular Structure:
Molecular Structure of 78853-38-0 (2-IT)
Formula: C9H10INO3
Molecular Weight: 307.09
Synonyms: Tyrosine, 2-iodo-;
Density: 1.944 g/cm3
Boiling Point: 464.2 °C at 760 mmHg
Flash Point: 234.5 °C
PSA: 83.55000
LogP: 1.65150
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Specification

The L-Tyrosine, 2-iodo-, with the CAS registry number of 78853-38-0, is also known as Tyrosine, 2-iodo-. Its molecular formula is C9H10INO3 and molecular weight is 307.09. What's more, its systematic name is 2-Iodo-L-tyrosine.

Physical properties about the L-Tyrosine, 2-iodo- are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.67; (4)ACD/LogD (pH 7.4): -0.7; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 60.28 cm3; (15)Molar Volume: 157.9 cm3; (16)Surface Tension: 73.5 dyne/cm; (17)Density: 1.944 g/cm3; (18)Flash Point: 234.5 °C; (19)Enthalpy of Vaporization: 76.45 kJ/mol; (20)Boiling Point: 464.2 °C at 760 mmHg; (21)Vapour Pressure: 2.04E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Ic1c(ccc(O)c1)C[C@@H](C(=O)O)N
(2) InChI: InChI=1/C9H10INO3/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14/h1-2,4,8,12H,3,11H2,(H,13,14)/t8-/m0/s1
(3) InChIKey: BMBZSHPNHVPCNG-QMMMGPOBBK