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CAS 2714-91-2 4-Fluoro-2-phenylbenzoic acid molecular structure lightbox
CAS RN: 2714-91-2

4-Fluoro-2-phenylbenzoic acid

  • Product code: SSC-125958
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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
  • Available purity: ＞95%
  • 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 2714-91-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

2714-91-2 / 4-fluoro-2-phenylbenzoic acid

Standard CAS: 2714-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2714-91-2
Multi CAS
No
Molecular Formula
C13H9FO2
Molecular Weight
216.210000
Exact Mass
216.058658
SMILES
C1=CC=C(C=C1)C2=C(C=CC(=C2)F)C(=O)O
InChI
InChI=1S/C13H9FO2/c14-10-6-7-11(13(15)16)12(8-10)9-4-2-1-3-5-9/h1-8H,(H,15,16)
InChIKey
NZBZMKZPQCAJTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.8
TPSA
37.3

LogP / Solubility

WLOGP
3.19
MLOGP
2.81
XLogP3
3
Consensus LogP
3
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
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

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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