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CAS 115029-22-6 2-Fluoro-3-(trifluoromethyl)benzoic Acid molecular structure lightbox
CAS RN: 115029-22-6

2-Fluoro-3-(trifluoromethyl)benzoic Acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260616 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-014745
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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: 1g, 5g, 25g, 100g, 10g
  • Available purity: ≥98%
  • Inventory rows with stock: 5
  • 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 115029-22-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 5 In Stock Shenzhen Inquiry
5g ≥98% 5 In Stock Hong Kong Inquiry
25g ≥98% 5 In Stock Shanghai Inquiry
100g ≥98% 5 In Stock Hong Kong Inquiry
10g ≥98% 3 In Stock Shanghai Inquiry

115029-22-6 / 2-fluoro-3-(trifluoromethyl)benzoic acid

2-Fluoro-3-(trifluoromethyl)benzoic acid | DTXSID00333769 | RefChem:87050

Standard CAS: 115029-22-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115029-22-6
Multi CAS
Yes
Molecular Formula
C8H4F4O2
Molecular Weight
208.110000
Exact Mass
208.014742
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey
XVEAMDNSCPPPCP-UHFFFAOYSA-N
Synonyms
2-Fluoro-3-(trifluoromethyl)benzoic acid DTXSID00333769 RefChem:87050 DTXCID10284859 627-156-8

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.36
TPSA
37.3

LogP / Solubility

WLOGP
2.54
MLOGP
2.24
XLogP3
2.4
Consensus LogP
2.39
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
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)
-2.18

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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