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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
10540-31-5 / 4-(4-fluorophenyl)benzonitrile
4'-Fluoro-[1,1'-biphenyl]-4-carbonitrile | 4'-Fluoro-(1,1'-biphenyl)-4-carbonitrile | RefChem:506105
Basic Information
CAS
10540-31-5
Multi CAS
No
Molecular Formula
C13H8FN
Molecular Weight
197.210000
Exact Mass
197.064077
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H8FN/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-8H
InChIKey
URIGWZMDTRKUSJ-UHFFFAOYSA-N
Synonyms
4'-Fluoro-[1,1'-biphenyl]-4-carbonitrile
4'-Fluoro-(1,1'-biphenyl)-4-carbonitrile
RefChem:506105
625-166-7
4-(4-Fluorophenyl)benzonitrile
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
56.55
TPSA
23.79
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
4.2
Consensus LogP
3.51
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, and P501
