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CAS 1840-97-7 2,4-dibromo-1-(trifluoromethoxy)benzene molecular structure lightbox
CAS RN: 1840-97-7

2,4-dibromo-1-(trifluoromethoxy)benzene

  • Product code: SSC-085108
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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: ≥98%
  • 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 1840-97-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shenzhen Inquiry

1840-97-7 / 2,4-dibromo-1-(trifluoromethoxy)benzene

Standard CAS: 1840-97-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1840-97-7
Multi CAS
No
Molecular Formula
C7H3Br2F3O
Molecular Weight
319.900000
Exact Mass
319.848220
SMILES
C1=CC(=C(C=C1Br)Br)OC(F)(F)F
InChI
InChI=1S/C7H3Br2F3O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
InChIKey
KKHVOILWGQCNJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
48.53
TPSA
9.23

LogP / Solubility

WLOGP
4.11
MLOGP
3.63
XLogP3
4.5
Consensus LogP
4.08
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

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

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