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, 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 4
- 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 | ≥98% | 5 In Stock | Shenzhen | Inquiry |
| 10g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 25g | ≥98% | 5 In Stock | Beijing | Inquiry |
| 100g | ≥98% | 4 In Stock | Shenzhen | Inquiry |
| 500g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
106614-28-2 / methyl 2,4-difluorobenzoate
Methyl 2,4-difluorobenzoate | Benzoic acid, 2,4-difluoro-, methyl ester | YQUHULOBTDYMAG-UHFFFAOYSA-
Basic Information
CAS
106614-28-2
Multi CAS
Yes
Molecular Formula
C8H6F2O2
Molecular Weight
172.130000
Exact Mass
172.033586
SMILES
COC(=O)C1=C(C=C(C=C1)F)F
InChI
InChI=1S/C8H6F2O2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
InChIKey
YQUHULOBTDYMAG-UHFFFAOYSA-N
Synonyms
Methyl 2,4-difluorobenzoate
Benzoic acid, 2,4-difluoro-, methyl ester
YQUHULOBTDYMAG-UHFFFAOYSA-
DTXSID30382341
RefChem:157221
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.7
TPSA
26.3
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.9
Consensus LogP
1.73
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (95.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H335 (95.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
