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CAS 187331-46-0 methyl 3-bromo-5-(trifluoromethyl)benzoate molecular structure lightbox
CAS RN: 187331-46-0

methyl 3-bromo-5-(trifluoromethyl)benzoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260128 5g In stock Shanghai Inquiry
  • Product code: SSC-087083
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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: 100g
  • 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 187331-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

187331-46-0 / methyl 3-bromo-5-(trifluoromethyl)benzoate

Standard CAS: 187331-46-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187331-46-0
Multi CAS
No
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
COC(=O)C1=CC(=CC(=C1)Br)C(F)(F)F
InChI
InChI=1S/C9H6BrF3O2/c1-15-8(14)5-2-6(9(11,12)13)4-7(10)3-5/h2-4H,1H3
InChIKey
CHJZZYDOCDJKFY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.48
TPSA
26.3

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.4
Consensus LogP
3.17
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-2.14

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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