Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
104-29-0 / 3-(4-chlorophenoxy)propane-1,2-diol
chlorphenesin | 3-(4-Chlorophenoxy)-1,2-propanediol | 3-(4-chlorophenoxy)propane-1,2-diol
Basic Information
CAS
104-29-0
Multi CAS
No
Molecular Formula
C9H11ClO3
Molecular Weight
202.630000
Exact Mass
202.039672
SMILES
C1=CC(=CC=C1OCC(CO)O)Cl
InChI
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
InChIKey
MXOAEAUPQDYUQM-UHFFFAOYSA-N
Synonyms
chlorphenesin
3-(4-Chlorophenoxy)-1,2-propanediol
3-(4-chlorophenoxy)propane-1,2-diol
Chlorphenesinum
Chlorphenesine
Physical Properties
Melting Point
86–92
78 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.04
TPSA
49.69
LogP / Solubility
WLOGP
1.07
MLOGP
0.94
XLogP3
1.2
Consensus LogP
1.07
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (30.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (84.1%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (13.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (69.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (10.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
