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CAS 111771-13-2 2-BROMO-5-FLUOROBENZOYL CHLORIDE molecular structure lightbox
CAS RN: 111771-13-2

2-BROMO-5-FLUOROBENZOYL CHLORIDE

  • Product code: SSC-012301
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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: 5g
  • 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 111771-13-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

111771-13-2 / 2-bromo-5-fluorobenzoyl chloride

2-bromo-5-fluorobenzoyl chloride | DTXSID20378778 | RefChem:257346

Standard CAS: 111771-13-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111771-13-2
Multi CAS
Yes
Molecular Formula
C7H3BrClFO
Molecular Weight
237.450000
Exact Mass
235.903980
SMILES
C1=CC(=C(C=C1F)C(=O)Cl)Br
InChI
InChI=1S/C7H3BrClFO/c8-6-2-1-4(10)3-5(6)7(9)11/h1-3H
InChIKey
QIFDGTIOMAVGAQ-UHFFFAOYSA-N
Synonyms
2-bromo-5-fluorobenzoyl chloride DTXSID20378778 RefChem:257346 DTXCID60329805 2-Bromo-5-fluorobenzoylchloride

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.28
TPSA
17.07

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.2
Consensus LogP
2.93
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.06

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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