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Chemistry
Organic Building Blocks
Imidazoles
3-chlorophenol
(5-Fluoro-1H-benzo[d]imidazol-2-yl)methanol
Chemistry
Organic Building Blocks
Heterocyclic Building Blocks
Imidazoles
Benzimidazoles Chlorides Fluorinated Building Blocks Alcohols Phenols
3-chlorophenol

[ CAS No. 39811-07-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 39811-07-9
Chemical Structure| 39811-07-9
Structure of 39811-07-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 39811-07-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 39811-07-9 ]
Product Citations

Product Details of [ 39811-07-9 ]

CAS No. :39811-07-9 MDL No. :MFCD09263497
Formula : C8H7FN2O Boiling Point : -
Linear Structure Formula :- InChI Key :WFGVOSSDGZOYNE-UHFFFAOYSA-N
M.W : 166.15 Pubchem ID :16767387
Synonyms :

Calculated chemistry of [ 39811-07-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.18
TPSA : 48.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.18
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.48 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.49 mg/ml ; 0.0451 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.162 mg/ml ; 0.000973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 39811-07-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Tags: 39811-07-9 synthesis path| 39811-07-9 SDS| 39811-07-9 COA| 39811-07-9 purity| 39811-07-9 application| 39811-07-9 NMR| 39811-07-9 COA| 39811-07-9 structure

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Chlorides
3-chlorophenol
Chemistry
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3-chlorophenol
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Heterocyclic Building Blocks
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Alcohols
Chemistry
Organic Building Blocks
Fluorinated Building Blocks

Technical Information

• Acidity of Phenols • Alkyl Halide Occurrence • Appel Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Chugaev Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Electrophilic Substitution of the Phenol Aromatic Ring • Etherification Reaction of Phenolic Hydroxyl Group • General Reactivity • Grignard Reaction • Halogenation of Phenols • Hiyama Cross-Coupling Reaction • Hydride Reductions • Jones Oxidation • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Martin's Sulfurane Dehydrating Reagent • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Oxidation of Phenols • Pechmann Coumarin Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Amines • Reactions of Alcohols • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions with Organometallic Reagents • Reimer-Tiemann Reaction • Ritter Reaction • Sharpless Olefin Synthesis • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Swern Oxidation
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