CAS RN: 118-83-2
5-Chloro-2-nitrobenzotrifluoride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250710 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: SSC-017869
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: 100g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
118-83-2 / 4-chloro-1-nitro-2-(trifluoromethyl)benzene
5-Chloro-2-nitrobenzotrifluoride | 4-Chloro-1-nitro-2-(trifluoromethyl)benzene | 2-nitro-5-chlorobenzotrifluoride
Basic Information
CAS
118-83-2
Multi CAS
Yes
Molecular Formula
C7H3ClF3NO2
Molecular Weight
225.550000
Exact Mass
224.980441
SMILES
C1=CC(=C(C=C1Cl)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey
CFPIGEXZPWTNOR-UHFFFAOYSA-N
Synonyms
5-Chloro-2-nitrobenzotrifluoride
4-Chloro-1-nitro-2-(trifluoromethyl)benzene
2-nitro-5-chlorobenzotrifluoride
Benzene, 4-chloro-1-nitro-2-(trifluoromethyl)-
5-Chloro-alpha,alpha,alpha-trifluoro-2-nitrotoluene
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.11
TPSA
43.14
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.8
Consensus LogP
3.32
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly 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)
-1.78
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (12.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (93.9%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (95.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (12.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
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, P403+P233, P405, and P501
