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 | Hong Kong | Inquiry |
104222-34-6 / 5-chloro-4-fluoro-2-nitroaniline
5-Chloro-4-fluoro-2-nitroaniline | DTXSID00333729 | 5-chloro-4-fluoro-2-nitrobenzenamine
Basic Information
CAS
104222-34-6
Multi CAS
Yes
Molecular Formula
C6H4ClFN2O2
Molecular Weight
190.560000
Exact Mass
189.994533
SMILES
C1=C(C(=CC(=C1Cl)F)[N+](=O)[O-])N
InChI
InChI=1S/C6H4ClFN2O2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H,9H2
InChIKey
VRJKEIWZSOHDOH-UHFFFAOYSA-N
Synonyms
5-Chloro-4-fluoro-2-nitroaniline
DTXSID00333729
5-chloro-4-fluoro-2-nitrobenzenamine
RefChem:534779
DTXCID10284819
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.48
TPSA
69.16
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
2.3
Consensus LogP
2
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.48
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
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (80%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (80%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H330 (80%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
