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CAS 1048963-39-8 5-BroMo-2-(trifluoroMethoxy)phenol molecular structure lightbox
CAS RN: 1048963-39-8

5-BroMo-2-(trifluoroMethoxy)phenol

  • Product code: SSC-006632
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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: 0.25g, 1g, 5g
  • 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 1048963-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

1048963-39-8 / 5-bromo-2-(trifluoromethoxy)phenol

5-Bromo-2-(trifluoromethoxy)phenol | MFCD21333031 | 5-Bromo-2-trifluoromethoxyphenol

Standard CAS: 1048963-39-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1048963-39-8
Multi CAS
Yes
Molecular Formula
C7H4BrF3O2
Molecular Weight
257.000000
Exact Mass
255.934680
SMILES
C1=CC(=C(C=C1Br)O)OC(F)(F)F
InChI
InChI=1S/C7H4BrF3O2/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3,12H
InChIKey
GJWAGGWLHRHYOE-UHFFFAOYSA-N
Synonyms
5-Bromo-2-(trifluoromethoxy)phenol MFCD21333031 5-Bromo-2-trifluoromethoxyphenol SCHEMBL4641653 SCHEMBL30694785

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.49
TPSA
29.46

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.4
Consensus LogP
3.05
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.12

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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