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: ≥98%
- Inventory rows with stock: 1
- 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 | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥98% | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
1009-35-4 / 4-fluoro-3-nitrobenzonitrile
4-fluoro-3-nitrobenzonitrile | DTXSID10379153 | RefChem:292828
Basic Information
CAS
1009-35-4
Multi CAS
Yes
Molecular Formula
C7H3FN2O2
Molecular Weight
166.110000
Exact Mass
166.017856
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])F
InChI
InChI=1S/C7H3FN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey
LKOWKPGBAZVHOF-UHFFFAOYSA-N
Synonyms
4-fluoro-3-nitrobenzonitrile
DTXSID10379153
RefChem:292828
DTXCID20330179
640-317-7
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.77
TPSA
66.93
LogP / Solubility
WLOGP
1.61
MLOGP
1.41
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-2.59
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 (36.4%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (63.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H311 (81.8%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H312 (18.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501
