CAS RN: 1015433-96-1
4,5-DIFLUORO-2-NITROBENZOIC ACID METHYL ESTER
- Product code: SSC-002362
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: >97%
- 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 | >97% | 5 In Stock | Hong Kong | Inquiry |
| 5g | >97% | 4 In Stock | Beijing | Inquiry |
| 10g | >97% | 1 In Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Beijing | Inquiry |
| 100g | >97% | 0 Out of Stock | Shanghai | Inquiry |
1015433-96-1 / methyl 4,5-difluoro-2-nitrobenzoate
Methyl 4,5-difluoro-2-nitrobenzoate | MFCD11042825 | Methyl-4,5-Difluoro-2-NitroBenzoate
Basic Information
CAS
1015433-96-1
Multi CAS
Yes
Molecular Formula
C8H5F2NO4
Molecular Weight
217.130000
Exact Mass
217.018664
SMILES
COC(=O)C1=CC(=C(C=C1[N+](=O)[O-])F)F
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-5(9)6(10)3-7(4)11(13)14/h2-3H,1H3
InChIKey
JHWZADUIXGMAKM-UHFFFAOYSA-N
Synonyms
Methyl 4,5-difluoro-2-nitrobenzoate
MFCD11042825
Methyl-4,5-Difluoro-2-NitroBenzoate
Benzoic acid, 4,5-difluoro-2-nitro-, methyl ester
methyl 4,5-difluoro-2-nitro-benzoate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.35
TPSA
69.44
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.9
Consensus LogP
1.67
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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