CAS RN: 20274-70-8
4-(ChloroMethyl)-1-fluoro-2-nitro-benzene
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.20250821 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS20274-70-8
- Purity/Analytical Methods: >99.0%
20274-70-8 / 4-(chloromethyl)-1-fluoro-2-nitrobenzene
Basic Information
CAS
20274-70-8
Multi CAS
No
Molecular Formula
C7H5ClFNO2
Molecular Weight
189.570000
Exact Mass
188.999284
SMILES
C1=CC(=C(C=C1CCl)[N+](=O)[O-])F
InChI
InChI=1S/C7H5ClFNO2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4H2
InChIKey
ZEANBUCPNMDYES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.61
TPSA
43.14
LogP / Solubility
WLOGP
2.47
MLOGP
2.17
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.12
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)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501
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