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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1188412-98-7 / 1,5-difluoro-2-methyl-3-nitrobenzene
1,5-difluoro-2-methyl-3-nitrobenzene | 2,4-Difluoro-6-nitrotoluene | 1,5-Difluoro-2-methyl-3-nitro-benzene
Basic Information
CAS
1188412-98-7
Multi CAS
No
Molecular Formula
C7H5F2NO2
Molecular Weight
173.120000
Exact Mass
173.028835
SMILES
CC1=C(C=C(C=C1F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5F2NO2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,1H3
InChIKey
FLVCMMRPNZCHPC-UHFFFAOYSA-N
Synonyms
1,5-difluoro-2-methyl-3-nitrobenzene
2,4-Difluoro-6-nitrotoluene
1,5-Difluoro-2-methyl-3-nitro-benzene
1,5-Difluoro-2-methyl-3-nitro-benzene-
SCHEMBL3460888
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.75
TPSA
43.14
LogP / Solubility
WLOGP
2.18
MLOGP
1.92
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.23
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
Customers Also Viewed
-
-
tert-butyl (4-hydroxycyclohexyl)methylcarbamate
- CAS RN: 1188475-96-8
- Product Code: SSC-019081
-
Tert-Butyl5-Bromopyridin-2-yl(methyl)carbamate
- CAS RN: 1188477-11-3
- Product Code: SSC-019082
-
1-(6-broMopyridin-3-yl)-2,2,2-trifluoroethanol
- CAS RN: 1188477-81-7
- Product Code: SSC-019083
-
[2-(Dicyclohexylphosphino)-2′-(N,N-diMethylaMino)biphenyl][bis(trifluoroMethyl) sulfonyliMido]gold(I)
- CAS RN: 1188507-66-5
- Product Code: starshine_CAS1188507-66-5
- Purity/Analytical method: >99.0%
-
5-BroMo-2′-deoxy-2′-fluoro-3′,5′-di-O-acetyl uridine
- CAS RN: 1188522-91-9
- Product Code: starshine_CAS1188522-91-9
- Purity/Analytical method: >99.0%
![CAS 1188507-66-5 [2-(Dicyclohexylphosphino)-2′-(N,N-diMethylaMino)biphenyl][bis(trifluoroMethyl) sulfonyliMido]gold(I) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1188507-66-5.gif)
