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CAS 103978-23-0 2′-FLUOROBIPHENYL-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 103978-23-0

2′-FLUOROBIPHENYL-3-CARBOXYLIC ACID

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Batchno.20260211 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS103978-23-0
  • Purity/Analytical Methods: >99.0%
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103978-23-0 / 3-(2-fluorophenyl)benzoic acid

2'-Fluorobiphenyl-3-carboxylic acid | DTXSID60382213 | RefChem:241164

Standard CAS: 103978-23-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103978-23-0
Multi CAS
Yes
Molecular Formula
C13H9FO2
Molecular Weight
216.210000
Exact Mass
216.058658
SMILES
C1=CC=C(C(=C1)C2=CC(=CC=C2)C(=O)O)F
InChI
InChI=1S/C13H9FO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
InChIKey
KJRAPRROUUCCPO-UHFFFAOYSA-N
Synonyms
2'-Fluorobiphenyl-3-carboxylic acid DTXSID60382213 RefChem:241164 DTXCID90333238 3-(2-fluorophenyl)benzoic Acid

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
3.4
Consensus LogP
3.13
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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