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CAS 112822-85-2 2,4,5-Trifluoro-3-methylbenzoic acid molecular structure lightbox
CAS RN: 112822-85-2

2,4,5-Trifluoro-3-methylbenzoic acid

  • Product code: SSC-013130
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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, 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 112822-85-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

112822-85-2 / 2,4,5-trifluoro-3-methylbenzoic acid

2,4,5-Trifluoro-3-methylbenzoic acid | 3-METHYL-2,4,5-TRIFLUOROBENZOIC ACID | 2,4,5-Trifluoro-3-methyl benzoic acid

Standard CAS: 112822-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112822-85-2
Multi CAS
Yes
Molecular Formula
C8H5F3O2
Molecular Weight
190.120000
Exact Mass
190.024164
SMILES
CC1=C(C(=CC(=C1F)F)C(=O)O)F
InChI
InChI=1S/C8H5F3O2/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3,(H,12,13)
InChIKey
CISXRFRLKWCFJS-UHFFFAOYSA-N
Synonyms
2,4,5-Trifluoro-3-methylbenzoic acid 3-METHYL-2,4,5-TRIFLUOROBENZOIC ACID 2,4,5-Trifluoro-3-methyl benzoic acid MFCD04972492 SCHEMBL1408842

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.01
TPSA
37.3

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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