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CAS 1049730-91-7 3-bromo-4-trifluoromethoxyanisole molecular structure lightbox
CAS RN: 1049730-91-7

3-bromo-4-trifluoromethoxyanisole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-006731
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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: ＞97%
  • 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 1049730-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1049730-91-7 / 2-bromo-4-methoxy-1-(trifluoromethoxy)benzene

2-Bromo-4-methoxy-1-(trifluoromethoxy)benzene | 3-bromo-4-trifluoromethoxyanisole | MFCD20485915

Standard CAS: 1049730-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049730-91-7
Multi CAS
No
Molecular Formula
C8H6BrF3O2
Molecular Weight
271.030000
Exact Mass
269.950330
SMILES
COC1=CC(=C(C=C1)OC(F)(F)F)Br
InChI
InChI=1S/C8H6BrF3O2/c1-13-5-2-3-7(6(9)4-5)14-8(10,11)12/h2-4H,1H3
InChIKey
MWWJZKUPSAEIOT-UHFFFAOYSA-N
Synonyms
2-Bromo-4-methoxy-1-(trifluoromethoxy)benzene 3-bromo-4-trifluoromethoxyanisole MFCD20485915 3-Bromo-4-(trifluoromethoxy)anisole 2-Bromo-4-methoxy-1-trifluoromethoxy-benzene

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.38
TPSA
18.46

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.8
Consensus LogP
3.37
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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