CAS 1737-16-2 3-(4-FLUOROPHENYL)-1-PROPENE molecular structure

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CAS RN: 1737-16-2

3-(4-FLUOROPHENYL)-1-PROPENE

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Product code: starshine_CAS1737-16-2
Purity/Analytical Methods: >99.0%

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1737-16-2 / 1-fluoro-4-prop-2-enylbenzene

Standard CAS: 1737-16-2 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

1737-16-2

Multi CAS

Molecular Formula

C9H9F

Molecular Weight

136.170000

Exact Mass

136.068828

SMILES

C=CCC1=CC=C(C=C1)F

InChI

InChI=1S/C9H9F/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7H,1,3H2

InChIKey

NYFIDHXRJSCAOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.11

Rotatable bonds

H-bond acceptors

Molar refractivity

40.3

TPSA

0.0000

LogP / Solubility

WLOGP

2.55

MLOGP

2.24

XLogP3

3.1

Consensus LogP

2.63

Log S (ESOL)

-2.61

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.52

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.91

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)

-1.74

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Flammable Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501