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[ CAS No. 75279-53-7 ] 4-Chloro-2-fluorobenzeneacetonitrile

Cat. No.: A492208
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 75279-53-7
Chemical Structure| 75279-53-7
Structure of 75279-53-7 * Storage: Sealed in dry,Room Temperature

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* Storage: Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 75279-53-7 ]

CAS No. :75279-53-7 MDL No. :MFCD01312758
Formula : C8H5ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :RTQOANCZEAIDEZ-UHFFFAOYSA-N
M.W : 169.58 Pubchem ID :2736569
Synonyms :

Calculated chemistry of [ 75279-53-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.93
TPSA : 23.79 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.86
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.351 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.605 mg/ml ; 0.00357 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0283 mg/ml ; 0.000167 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 75279-53-7 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3439
Hazard Statements:H302-H311-H315-H319-H332 Packing Group:
GHS Pictogram:
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