CAS RN: 123-04-6
3-(Chloromethyl)heptane
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
- Product code: SSC-026679
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: 500g
- 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 |
|---|---|---|---|---|
| 500g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
123-04-6 / 3-(chloromethyl)heptane
Basic Information
CAS
123-04-6
Multi CAS
No
Molecular Formula
C8H17Cl
Molecular Weight
148.670000
Exact Mass
148.101878
SMILES
CCCCC(CC)CCl
InChI
InChI=1S/C8H17Cl/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
InChIKey
WLVCBAMXYMWGLJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
Molar refractivity
44.03
TPSA
0.0000
LogP / Solubility
WLOGP
3.44
MLOGP
3.02
XLogP3
4.4
Consensus LogP
3.62
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.18
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
2
Safety & Transport
Pictogram(s)
Flammable
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (78.8%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H400 (78.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (78.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P272, P273, P280, P302+P352, P303+P361+P353, P321, P332+P317, P333+P317, P362+P364, P370+P378, P391, P403+P235, and P501
