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CAS 13665-04-8 DIBROMOACETOPHENONE molecular structure lightbox
CAS RN: 13665-04-8

DIBROMOACETOPHENONE

  • Product code: SSC-045683
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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 13665-04-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

13665-04-8 / 2,2-dibromo-1-phenylethanone

Standard CAS: 13665-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13665-04-8
Multi CAS
No
Molecular Formula
C8H6Br2O
Molecular Weight
277.940000
Exact Mass
277.876490
SMILES
C1=CC=C(C=C1)C(=O)C(Br)Br
InChI
InChI=1S/C8H6Br2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
InChIKey
ZHAORBUAOPBIBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
52.41
TPSA
17.07

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
3.4
Consensus LogP
3.01
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-2.3

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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