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93111-25-2

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Basic Information
CAS No.: 93111-25-2
Name: 4-FLUOROBENZOIC-D4 ACID
Article Data: 1
Molecular Structure:
Molecular Structure of 93111-25-2 (4-FLUOROBENZOIC-D4 ACID)
Formula: C7HD4FO2
Molecular Weight: 144.14
Synonyms: 4-Fluoro(2H4)benzoic acid;benzoic-2,3,5,6-d4 acid, 4-fluoro-;4-Fluorobenzoic-d4 Acid;
Density: 1.358 g/cm3
Boiling Point: 253.687 °C at 760 mmHg
Flash Point: 107.226 °C
PSA: 37.30000
LogP: 1.52390
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Specification

The Benzoic-2,3,5,6-d4acid, 4-fluoro-, with the CAS registry number 93111-25-2, has the systematic name of 4-Fluoro(2H4)benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7HD4FO2.

The characteristics of Methanesulfonic acid,1-[(2-methoxyphenyl)amino]- are as followings: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/LogD (pH 7.4):  ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.596; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 33.177 cm3; (15)Molar Volume: 106.173 cm3; (16)Polarizability: 13.152×10-24cm3; (17)Surface Tension: 46.015 dyne/cm; (18)Density: 1.358 g/cm3; (19)Flash Point: 107.226 °C; (20)Enthalpy of Vaporization: 51.888 kJ/mol; (21)Boiling Point: 253.687 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1c(c(c(c(c1C(=O)O)[2H])[2H])F)[2H]
(2)InChI: InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D
(3)InChIKey: BBYDXOIZLAWGSL-RHQRLBAQEN