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Chemistry
Organic Building Blocks
Aryls
2-Bromo-4-chloro-1,3-difluorobenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Chlorides Fluorinated Building Blocks Benzene Compounds

[ CAS No. 229180-34-1 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 229180-34-1
Chemical Structure| 229180-34-1
Chemical Structure| 229180-34-1
Structure of 229180-34-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 229180-34-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 229180-34-1 ]

SDS Specification
Alternatived Products of [ 229180-34-1 ]

Product Details of [ 229180-34-1 ]

CAS No. :229180-34-1 MDL No. :MFCD12922593
Formula : C6H2BrClF2 Boiling Point : -
Linear Structure Formula :- InChI Key :STPUUBCHYCYFBQ-UHFFFAOYSA-N
M.W :227.43 Pubchem ID :50998379
Synonyms :

Calculated chemistry of [ 229180-34-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.07
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 4.48
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0313 mg/ml ; 0.000138 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.172 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00843 mg/ml ; 0.0000371 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 229180-34-1 ]

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:

Tags: 229180-34-1 synthesis path| 229180-34-1 SDS| 229180-34-1 COA| 229180-34-1 purity| 229180-34-1 application| 229180-34-1 NMR| 229180-34-1 COA| 229180-34-1 structure

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