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Chemistry
Organic Building Blocks
Aryls
fluorobenzene
2-Chloro-4-(tert-pentyl)phenol
Chemistry
Organic Building Blocks
Aryls
Chlorides Fluorinated Building Blocks Phenols Benzene Compounds
fluorobenzene
2-chlorophenol benzyl

[ CAS No. 5323-65-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5323-65-9
Chemical Structure| 5323-65-9
Chemical Structure| 5323-65-9
Structure of 5323-65-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5323-65-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5323-65-9 ]

SDS Specification
Alternatived Products of [ 5323-65-9 ]

Product Details of [ 5323-65-9 ]

CAS No. :5323-65-9 MDL No. :MFCD00019993
Formula : C11H15ClO Boiling Point : -
Linear Structure Formula :- InChI Key :UKTIQCCWPKUZKD-UHFFFAOYSA-N
M.W : 198.69 Pubchem ID :220280
Synonyms :

Calculated chemistry of [ 5323-65-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.55
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.41
Log Po/w (WLOGP) : 3.73
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 3.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.06
Solubility : 0.0173 mg/ml ; 0.0000872 mol/l
Class : Moderately soluble
Log S (Ali) : -4.55
Solubility : 0.00557 mg/ml ; 0.000028 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.06
Solubility : 0.0174 mg/ml ; 0.0000875 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.45

Safety of [ 5323-65-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5323-65-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 5323-65-9 ]
  • Downstream synthetic route of [ 5323-65-9 ]

[ 5323-65-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 80-46-6 ]
  • [ 5323-65-9 ]
Reference： [1] Journal of the American Chemical Society, 1933, vol. 55, p. 2576,2584
[2] Journal of the American Pharmaceutical Association (1912-1977), 1933, vol. 22, p. 1090
[3] Journal of the American Pharmaceutical Association (1912-1977), 1951, vol. 40, p. 267,268

Tags: 5323-65-9 synthesis path| 5323-65-9 SDS| 5323-65-9 COA| 5323-65-9 purity| 5323-65-9 application| 5323-65-9 NMR| 5323-65-9 COA| 5323-65-9 structure

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fluorobenzene
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Phenols
2-chlorophenol
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Chlorides
2-chlorophenol
Chemistry
Organic Building Blocks
Benzene Compounds
benzyl
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Aryls
Historical Records

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