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CAS 119396-88-2 2-Fluoro-4,5-dimethoxybenzonitrile molecular structure lightbox
CAS RN: 119396-88-2

2-Fluoro-4,5-dimethoxybenzonitrile

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  • Product code: ICTF0641
  • Purity/Analytical Methods: >98.0%(GC)
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119396-88-2 / 2-fluoro-4,5-dimethoxybenzonitrile

2-fluoro-4,5-dimethoxybenzonitrile | DTXSID50378963 | RefChem:87061

Standard CAS: 119396-88-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119396-88-2
Multi CAS
No
Molecular Formula
C9H8FNO2
Molecular Weight
181.160000
Exact Mass
181.053907
SMILES
COC1=C(C=C(C(=C1)C#N)F)OC
InChI
InChI=1S/C9H8FNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,1-2H3
InChIKey
QZKGCLSVCWWARO-UHFFFAOYSA-N
Synonyms
2-fluoro-4,5-dimethoxybenzonitrile DTXSID50378963 RefChem:87061 DTXCID50329990 601-606-3

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.22
TPSA
42.25

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.64
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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