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CAS 1214343-03-9 3-Phenyl-5-trifluoroMethylbenzoic acid molecular structure lightbox
CAS RN: 1214343-03-9

3-Phenyl-5-trifluoroMethylbenzoic acid

  • Product code: SSC-023720
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1214343-03-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Beijing Inquiry
0.1g >97% 2 In Stock Shenzhen Inquiry
0.25g -- 2 In Stock Hong Kong Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
1g -- 2 In Stock Beijing Inquiry
1g >97% 2 In Stock Hong Kong Inquiry

1214343-03-9 / 3-phenyl-5-(trifluoromethyl)benzoic acid

Standard CAS: 1214343-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1214343-03-9
Multi CAS
No
Molecular Formula
C14H9F3O2
Molecular Weight
266.210000
Exact Mass
266.055464
SMILES
C1=CC=C(C=C1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H9F3O2/c15-14(16,17)12-7-10(6-11(8-12)13(18)19)9-4-2-1-3-5-9/h1-8H,(H,18,19)
InChIKey
ZRVJYLZDGQAZQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.84
TPSA
37.3

LogP / Solubility

WLOGP
4.07
MLOGP
3.59
XLogP3
4
Consensus LogP
3.89
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

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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