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CAS 82419-40-7 Phenol, 3-chloro-2-fluoro-6-nitro- molecular structure lightbox
CAS RN: 82419-40-7

Phenol, 3-chloro-2-fluoro-6-nitro-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251213 250mg / 500mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS82419-40-7
  • Purity/Analytical Methods: >99.0%
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82419-40-7 / 3-chloro-2-fluoro-6-nitrophenol

Standard CAS: 82419-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82419-40-7
Multi CAS
No
Molecular Formula
C6H3CLFNO3
Molecular Weight
191.540000
Exact Mass
190.978549
InChI
InChI=1S/C6H3ClFNO3/c7-3-1-2-4(9(11)12)6(10)5(3)8/h1-2,10H
InChIKey
QHXNXZWZWUJJEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.73
TPSA
63.37

LogP / Solubility

WLOGP
2.09
MLOGP
1.84
XLogP3
2.7
Consensus LogP
2.21
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.4

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

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