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CAS 1208078-20-9 1,2-difluoro-4-iodo-3-methylbenzene molecular structure lightbox
CAS RN: 1208078-20-9

1,2-difluoro-4-iodo-3-methylbenzene

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250601 100mg In stock Shanghai Inquiry
Batchno.20260430 1g Out of stock Inquiry
Batchno.20250115 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1208078-20-9
  • Purity/Analytical Methods: >99.0%
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1208078-20-9 / 1,2-difluoro-4-iodo-3-methylbenzene

1,2-difluoro-4-iodo-3-methylbenzene | 2,3-Difluoro-6-iodotoluene | MFCD12922591

Standard CAS: 1208078-20-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208078-20-9
Multi CAS
No
Molecular Formula
C7H5F2I
Molecular Weight
254.020000
Exact Mass
253.940400
SMILES
CC1=C(C=CC(=C1F)F)I
InChI
InChI=1S/C7H5F2I/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,1H3
InChIKey
NSHADJULSPNJIX-UHFFFAOYSA-N
Synonyms
1,2-difluoro-4-iodo-3-methylbenzene 2,3-Difluoro-6-iodotoluene MFCD12922591 SCHEMBL13212278 1,2-difluoro-4-iodo-3-methyl-benzene

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
43.81
TPSA
0.0000

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
3.1
Consensus LogP
2.84
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
Class (SILICOS-IT)
Poorly 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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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