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CAS 1138331-74-4 2-Bromo-4-(trifluoromethoxy)benzonic acid molecular structure lightbox
CAS RN: 1138331-74-4

2-Bromo-4-(trifluoromethoxy)benzonic acid

  • Product code: SSC-013822
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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 1138331-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1138331-74-4 / 2-bromo-4-(trifluoromethoxy)benzoic acid

2-bromo-4-(trifluoromethoxy)benzoic acid | 2-Bromo-4-(trifluoromethoxy)benzonic acid | MFCD13185876

Standard CAS: 1138331-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1138331-74-4
Multi CAS
No
Molecular Formula
C8H4BrF3O3
Molecular Weight
285.010000
Exact Mass
283.929590
SMILES
C1=CC(=C(C=C1OC(F)(F)F)Br)C(=O)O
InChI
InChI=1S/C8H4BrF3O3/c9-6-3-4(15-8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey
IICZHYLOCHKTPT-UHFFFAOYSA-N
Synonyms
2-bromo-4-(trifluoromethoxy)benzoic acid 2-Bromo-4-(trifluoromethoxy)benzonic acid MFCD13185876 SCHEMBL3030351 NVB33174

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.78
TPSA
46.53

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.3
Consensus LogP
3.01
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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
Leadlikeness
Yes
Synthetic Accessibility
1.5

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