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CAS 213598-09-5 4-Methoxy-3-(trifluoromethyl)benzoic Acid molecular structure lightbox
CAS RN: 213598-09-5

4-Methoxy-3-(trifluoromethyl)benzoic Acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 5g / 10g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-101991
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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: ＞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 213598-09-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

213598-09-5 / 4-methoxy-3-(trifluoromethyl)benzoic acid

Standard CAS: 213598-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213598-09-5
Multi CAS
No
Molecular Formula
C9H7F3O3
Molecular Weight
220.140000
Exact Mass
220.034729
SMILES
COC1=C(C=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H7F3O3/c1-15-7-3-2-5(8(13)14)4-6(7)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
VNWUPESTVBTYJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.96
TPSA
46.53

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.3
Consensus LogP
2.28
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.35

Drug-likeness / Medicinal Chemistry

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

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