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: 5g, 10g, 1g, 25g, 100g
- Available purity: ≥97%
- Inventory rows with stock: 3
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 4 In Stock | Shanghai | Inquiry |
| 1g | ≥97% | 3 In Stock | Hong Kong | Inquiry |
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 100g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
114776-15-7 / 2-chloro-4-fluoro-5-nitrobenzoic acid
2-Chloro-4-fluoro-5-nitrobenzoic acid | DTXSID10428413 | RefChem:258749
Basic Information
CAS
114776-15-7
Multi CAS
Yes
Molecular Formula
C7H3ClFNO4
Molecular Weight
219.550000
Exact Mass
218.973463
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])F)Cl)C(=O)O
InChI
InChI=1S/C7H3ClFNO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey
SYZKAFCPWNFONG-UHFFFAOYSA-N
Synonyms
2-Chloro-4-fluoro-5-nitrobenzoic acid
DTXSID10428413
RefChem:258749
DTXCID40379247
630-233-9
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.02
TPSA
80.44
LogP / Solubility
WLOGP
2.09
MLOGP
1.84
XLogP3
2
Consensus LogP
1.98
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
