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CAS 1483-47-2 2-(trifluoromethyl)-1,4-Benzenedicarboxylic acid molecular structure lightbox
CAS RN: 1483-47-2

2-(trifluoromethyl)-1,4-Benzenedicarboxylic acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251027 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260315 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250608 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20251119 5g In stock Shanghai, Shenzhen Inquiry
  • Product code: starshine_CAS1483-47-2
  • Purity/Analytical Methods: >99.0%
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1483-47-2 / 2-(trifluoromethyl)terephthalic acid

Standard CAS: 1483-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1483-47-2
Multi CAS
No
Molecular Formula
C9H5F3O4
Molecular Weight
234.130000
Exact Mass
234.013993
SMILES
C1=CC(=C(C=C1C(=O)O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F3O4/c10-9(11,12)6-3-4(7(13)14)1-2-5(6)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
VILUXUCAKGZKCA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.36
TPSA
74.6

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.9
Consensus LogP
1.95
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.66

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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