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CAS 1007346-28-2 4′-Bromo-2′,3′-difluoroacetophenone molecular structure lightbox
CAS RN: 1007346-28-2

4′-Bromo-2′,3′-difluoroacetophenone

  • Product code: SSC-001426
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1007346-28-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1007346-28-2 / 1-(4-bromo-2,3-difluorophenyl)ethanone

4'-Bromo-2',3'-difluoroacetophenone | 1-(2,3-difluoro-4-bromophenyl)ethanone | MFCD13192197

Standard CAS: 1007346-28-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007346-28-2
Multi CAS
No
Molecular Formula
C8H5BrF2O
Molecular Weight
235.020000
Exact Mass
233.949180
SMILES
CC(=O)C1=C(C(=C(C=C1)Br)F)F
InChI
InChI=1S/C8H5BrF2O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKey
HOVLHMHPYDXOKE-UHFFFAOYSA-N
Synonyms
4'-Bromo-2',3'-difluoroacetophenone 1-(2,3-difluoro-4-bromophenyl)ethanone MFCD13192197 1-(4-BROMO-2,3-DIFLUOROPHENYL)ETHANONE 1-(4-Bromo-2,3-difluorophenyl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.06
TPSA
17.07

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
2.5
Consensus LogP
2.67
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.07

Drug-likeness / Medicinal Chemistry

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

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