CAS RN: 2234-13-1
Octachloronaphthalene, analytical standard
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-108925
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
2234-13-1 / 1,2,3,4,5,6,7,8-octachloronaphthalene
Basic Information
CAS
2234-13-1
Multi CAS
No
Molecular Formula
C10Cl8
Molecular Weight
403.700000
Exact Mass
403.744921
SMILES
C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI
InChI=1S/C10Cl8/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12
InChIKey
RTNLUFLDZOAXIC-UHFFFAOYSA-N
Physical Properties
Melting Point
387 to 388 °F (NTP, 1992)
185-197 °C
192 °C
365 °F
Boiling Point
824 °F at 760 mmHg (NTP, 1992)
440 °C @ 101.3 kPa (760 mm Hg); 246 °C @ 0.067 kPa (0.5 mm Hg)
440 °C
770 °F
Density
2 (NTP, 1992) - Denser than water; will sink
2.00 g/cu cm @ 25 °C
Relative density (water = 1): 2.0
2.00
Physical Description
Octachloronaphthalene is a pale yellow solid with an aromatic odor. (NTP, 1992)
Waxy, pale-yellow solid with an aromatic odor; [NIOSH]
WAXY YELLOW SOLID IN VARIOUS FORMS WITH CHARACTERISTIC ODOUR.
Waxy, pale-yellow solid with an aromatic odor.
Appearance
Crystals from cyclohexane
NEEDLES FROM BENZENE & CARBON TETRACHLORIDE
Waxy pale-yellow solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Molar refractivity
84.03
TPSA
0.0000
LogP / Solubility
WLOGP
8.07
MLOGP
7.12
XLogP3
8.2
Consensus LogP
7.8
Log S (ESOL)
-7.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
