CAS RN: 104-52-9
3-Phenylpropyl Chloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250714 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: SSC-005733
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 | Beijing | Inquiry |
104-52-9 / 3-chloropropylbenzene
1-Chloro-3-phenylpropane | (3-CHLOROPROPYL)BENZENE | 3-Phenylpropyl chloride
Basic Information
CAS
104-52-9
Multi CAS
Yes
Molecular Formula
C9H11Cl
Molecular Weight
154.630000
Exact Mass
154.054928
SMILES
C1=CC=C(C=C1)CCCCl
InChI
InChI=1S/C9H11Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
XZBXAYCCBFTQHH-UHFFFAOYSA-N
Synonyms
1-Chloro-3-phenylpropane
(3-CHLOROPROPYL)BENZENE
3-Phenylpropyl chloride
Benzene, (3-chloropropyl)-
3-Phenyl-1-chloropropane
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
Molar refractivity
45.48
TPSA
0.0000
LogP / Solubility
WLOGP
2.86
MLOGP
2.51
XLogP3
3.5
Consensus LogP
2.96
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
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)
-1.63
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (92.5%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (13.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (11.3%): 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
