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CAS 1393179-73-1 1,3-Difluoro-2-methoxy-4-nitrobenzene molecular structure lightbox
CAS RN: 1393179-73-1

1,3-Difluoro-2-methoxy-4-nitrobenzene

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Batchno.20250825 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1393179-73-1
  • Purity/Analytical Methods: >99.0%
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1393179-73-1 / 1,3-difluoro-2-methoxy-4-nitrobenzene

Standard CAS: 1393179-73-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1393179-73-1
Multi CAS
No
Molecular Formula
C7H5F2NO3
Molecular Weight
189.120000
Exact Mass
189.023749
SMILES
COC1=C(C=CC(=C1F)[N+](=O)[O-])F
InChI
InChI=1S/C7H5F2NO3/c1-13-7-4(8)2-3-5(6(7)9)10(11)12/h2-3H,1H3
InChIKey
CWPLDAOSFHZEKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
39.56
TPSA
52.37

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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