CAS 1803782-57-1 2,4-Difluoro-6-methylbenzonitrile molecular structure

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CAS RN: 1803782-57-1

2,4-Difluoro-6-methylbenzonitrile

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Product code: starshine_CAS1803782-57-1
Purity/Analytical Methods: >99.0%

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1803782-57-1 / 2,4-difluoro-6-methylbenzonitrile

Standard CAS: 1803782-57-1 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1803782-57-1

Multi CAS

Molecular Formula

C8H5F2N

Molecular Weight

153.130000

Exact Mass

153.039005

SMILES

CC1=CC(=CC(=C1C#N)F)F

InChI

InChI=1S/C8H5F2N/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,1H3

InChIKey

CMFZJAGSBWDFCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.12

H-bond acceptors

Molar refractivity

35.81

TPSA

23.79

LogP / Solubility

WLOGP

2.14

MLOGP

1.88

XLogP3

2.2

Consensus LogP

2.07

Log S (ESOL)

-2.54

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.36

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.44

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.13

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501