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191354-44-6

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Basic Information
CAS No.: 191354-44-6
Name: (S)-3-ACETOXY-4-BROMOBUTYRIC ACID
Molecular Structure:
Molecular Structure of 191354-44-6 ((S)-3-ACETOXY-4-BROMOBUTYRIC ACID)
Formula: C6H9BrO4
Molecular Weight: 225.039
Synonyms: (S)-3-Acetoxy-4-bromobutyric acid;(3S)-3-(Acetyloxy)-4-bromobutanoic acid;
Density: 1.616 g/cm3
Boiling Point: 332.8 °C at 760 mmHg
Flash Point: 155.1 °C
PSA: 63.60000
LogP: 0.78770
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Specification

The Butanoic acid,3-(acetyloxy)-4-bromo-,(3S)-, with the CAS registry number of 191354-44-6, is also known as (S)-3-Acetoxy-4-bromobutyric acid. It belongs to the product category of API intermediates. The molecular formula of this chemical is C6H9BrO4 and its molecular weight is 225.04. What's more, its systematic name is (3S)-3-(Acetyloxy)-4-bromobutanoic acid.

Physical properties about Butanoic acid,3-(acetyloxy)-4-bromo-,(3S)- are: (1)ACD/LogP: 1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): -2.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.21; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 40.87 cm3; (15)Molar Volume: 139.2 cm3; (16)Polarizability: 16.2×10-24 cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.616 g/cm3; (19)Flash Point: 155.1 °C; (20)Enthalpy of Vaporization: 63.27 kJ/mol; (21)Boiling Point: 332.8 °C at 760 mmHg; (22)Vapour Pressure: 2.74E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@H](CBr)CC(=O)O)C
(2) InChI: InChI=1/C6H9BrO4/c1-4(8)11-5(3-7)2-6(9)10/h5H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
(3) InChIKey: RYWNWBFHMUEPNO-YFKPBYRVBM