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CAS 1150114-81-0 Methyl2-bromo-5-(trifluoromethoxy)benzoate molecular structure lightbox
CAS RN: 1150114-81-0

Methyl2-bromo-5-(trifluoromethoxy)benzoate

  • Product code: SSC-014724
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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 1150114-81-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1150114-81-0 / methyl 2-bromo-5-(trifluoromethoxy)benzoate

Methyl 2-bromo-5-(trifluoromethoxy)benzoate | MFCD12025999 | Benzoic acid, 2-bromo-5-(trifluoromethoxy)-, methyl ester

Standard CAS: 1150114-81-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1150114-81-0
Multi CAS
No
Molecular Formula
C9H6BrF3O3
Molecular Weight
299.040000
Exact Mass
297.945240
SMILES
COC(=O)C1=C(C=CC(=C1)OC(F)(F)F)Br
InChI
InChI=1S/C9H6BrF3O3/c1-15-8(14)6-4-5(2-3-7(6)10)16-9(11,12)13/h2-4H,1H3
InChIKey
IETHWZNVMZUZKC-UHFFFAOYSA-N
Synonyms
Methyl 2-bromo-5-(trifluoromethoxy)benzoate MFCD12025999 Benzoic acid, 2-bromo-5-(trifluoromethoxy)-, methyl ester METHYL2-BROMO-5-(TRIFLUOROMETHOXY)BENZOATE SCHEMBL20594585

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.16
TPSA
35.53

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
4.7
Consensus LogP
3.53
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
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)
-2.32

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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