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CAS 103994-89-4 2-BROMO-4,5-DIFLUOROBENZOYL CHLORIDE molecular structure lightbox
CAS RN: 103994-89-4

2-BROMO-4,5-DIFLUOROBENZOYL CHLORIDE

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250609 100g In stock Inquiry
Batchno.20251108 1g In stock Inquiry
Batchno.20250828 25g In stock Inquiry
Batchno.20250319 5g In stock Inquiry
  • Product code: starshine_CAS103994-89-4
  • Purity/Analytical Methods: >99.0%
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103994-89-4 / 2-bromo-4,5-difluorobenzoyl chloride

2-bromo-4,5-difluorobenzoyl chloride | MFCD07368698 | 2-bromo-4,5-difluorobenzoylchloride

Standard CAS: 103994-89-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103994-89-4
Multi CAS
No
Molecular Formula
C7H2BrClF2O
Molecular Weight
255.440000
Exact Mass
253.894560
SMILES
C1=C(C(=CC(=C1F)F)Br)C(=O)Cl
InChI
InChI=1S/C7H2BrClF2O/c8-4-2-6(11)5(10)1-3(4)7(9)12/h1-2H
InChIKey
UFZYNSSKIDMEDS-UHFFFAOYSA-N
Synonyms
2-bromo-4,5-difluorobenzoyl chloride MFCD07368698 2-bromo-4,5-difluorobenzoylchloride 2-bromo-4,5-difluoro-benzoyl Chloride SCHEMBL2332589

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.24
TPSA
17.07

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-2.07

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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