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, 10g, 0.25g, 5g, 25g
- Available purity: >95%
- Inventory rows with stock: 6
- 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 | -- | 5 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 5 In Stock | Beijing | Inquiry |
| 10g | -- | 2 In Stock | Hong Kong | Inquiry |
| 10g | >95% | 2 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 5g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 5g | >95% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
1003708-82-4 / 4,5-difluoro-2-methylbenzonitrile
4,5-Difluoro-2-methylbenzonitrile | 4,5-Difluoro-2-methyl benzonitrile | MFCD09996935
Basic Information
CAS
1003708-82-4
Multi CAS
Yes
Molecular Formula
C8H5F2N
Molecular Weight
153.130000
Exact Mass
153.039005
SMILES
CC1=CC(=C(C=C1C#N)F)F
InChI
InChI=1S/C8H5F2N/c1-5-2-7(9)8(10)3-6(5)4-11/h2-3H,1H3
InChIKey
NEUWJWYFYDQUMY-UHFFFAOYSA-N
Synonyms
4,5-Difluoro-2-methylbenzonitrile
4,5-Difluoro-2-methyl benzonitrile
MFCD09996935
Benzonitrile, 4,5-difluoro-2-methyl-
4,5-difluoro-2-methyl-benzonitrile
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
35.81
TPSA
23.79
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
2.2
Consensus LogP
2.07
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
