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, 10g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 5g | ≥98% | 1 In Stock | Shanghai | Inquiry |
| 10g | ≥98% | 1 In Stock | Hong Kong | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
134227-45-5 / 3,4,5-trifluorobenzonitrile
Basic Information
CAS
134227-45-5
Multi CAS
No
Molecular Formula
C7H2F3N
Molecular Weight
157.090000
Exact Mass
157.013934
SMILES
C1=C(C=C(C(=C1F)F)F)C#N
InChI
InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H
InChIKey
XFKYJMGXZXJYBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
31.03
TPSA
23.79
LogP / Solubility
WLOGP
1.98
MLOGP
1.73
XLogP3
2
Consensus LogP
1.9
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Irritant
Signal
Danger
GHS Hazard Statements
H228 (83.7%): Flammable solid [Danger Flammable solids]
H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (12.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501
