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, 100g, 25g
- Available purity: >97%
- Inventory rows with stock: 10
- 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 | -- | 5 In Stock | Shenzhen | Inquiry |
| 1g | >97% | 5 In Stock | Shenzhen | Inquiry |
| 5g | -- | 5 In Stock | Shenzhen | Inquiry |
| 5g | >97% | 5 In Stock | Shanghai | Inquiry |
| 10g | -- | 5 In Stock | Shenzhen | Inquiry |
| 10g | >97% | 5 In Stock | Hong Kong | Inquiry |
| 100g | -- | 2 In Stock | Shenzhen | Inquiry |
| 100g | >97% | 2 In Stock | Shanghai | Inquiry |
| 25g | -- | 1 In Stock | Shanghai | Inquiry |
| 25g | >97% | 1 In Stock | Shanghai | Inquiry |
1128-76-3 / ethyl 3-chlorobenzoate
Ethyl 3-chlorobenzoate | Benzoic acid, 3-chloro-, ethyl ester | Ethyl m-chlorobenzoate
Basic Information
CAS
1128-76-3
Multi CAS
Yes
Molecular Formula
C9H9ClO2
Molecular Weight
184.620000
Exact Mass
184.029107
SMILES
CCOC(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H9ClO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
LVFRSNCBCHABAM-UHFFFAOYSA-N
Synonyms
Ethyl 3-chlorobenzoate
Benzoic acid, 3-chloro-, ethyl ester
Ethyl m-chlorobenzoate
Benzoic acid, m-chloro-, ethyl ester
AI3-11590
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.41
TPSA
26.3
LogP / Solubility
WLOGP
2.52
MLOGP
2.21
XLogP3
3.1
Consensus LogP
2.61
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
