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: 5g, 25g, 1g, 10g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
452-67-5 / 1,4-difluoro-2-methylbenzene
Basic Information
CAS
452-67-5
Multi CAS
Yes
Molecular Formula
C7F2H6
Molecular Weight
128.120000
Exact Mass
128.043757
InChI
InChI=1S/C7H6F2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3
InChIKey
YSNVKDGEALPJGC-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid with an aromatic odor
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
31.09
TPSA
0.0000
LogP / Solubility
WLOGP
2.27
MLOGP
1.99
XLogP3
3.1
Consensus LogP
2.45
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
