CAS 10540-39-3 3-(4-FLUOROPHENYL)BENZOIC ACID molecular structure

lightbox

CAS RN: 10540-39-3

3-(4-FLUOROPHENYL)BENZOIC ACID

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock1 grade group

Grade In stock only

Batch No.	Package	Availability	Inquiry
Batchno.20250317	1g	In stock	Inquiry
Batchno.20260620	250mg	In stock	Inquiry
Batchno.20260407	25g	Out of stock	Inquiry
Batchno.20250306	5g	In stock	Inquiry

Product code: SSC-007153

GET A QUOTE

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: 5g
Available purity: ＞97%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

Request Bulk Quote

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 10540-39-3
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
5g	＞97%	0 Out of Stock	Beijing	Inquiry

10540-39-3 / 3-(4-fluorophenyl)benzoic acid

3-(4-Fluorophenyl)benzoic acid | 4'-Fluoro[1,1'-biphenyl]-3-carboxylic acid | DTXSID60382218

Standard CAS: 10540-39-3 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10540-39-3

Multi CAS

Yes

Molecular Formula

C13H9FO2

Molecular Weight

216.210000

Exact Mass

216.058658

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)F

InChI

InChI=1S/C13H9FO2/c14-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(15)16/h1-8H,(H,15,16)

InChIKey

YUQPLNXKGVRIAJ-UHFFFAOYSA-N

Synonyms

3-(4-Fluorophenyl)benzoic acid 4'-Fluoro[1,1'-biphenyl]-3-carboxylic acid DTXSID60382218 4'-Fluoro(1,1'-biphenyl)-3-carboxylic acid RefChem:493089

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

58.8

TPSA

37.3

LogP / Solubility

WLOGP

3.19

MLOGP

2.81

XLogP3

3.7

Consensus LogP

3.23

Log S (ESOL)

-3.61

Class (ESOL)

Poorly soluble

Log S (Ali)

-3.64

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-3.95

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.77

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Irritant

Signal

Warning

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (98.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501