[email protected]
CAS 18217-00-0 4-(2-Chloroethyl)anisole molecular structure lightbox
CAS RN: 18217-00-0

4-(2-Chloroethyl)anisole

  • Product code: SSC-083048
GET A QUOTE
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: 25g
  • Available purity: ≥96%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 18217-00-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥96% 0 Out of Stock Hong Kong Inquiry

18217-00-0 / 1-(2-chloroethyl)-4-methoxybenzene

Standard CAS: 18217-00-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18217-00-0
Multi CAS
No
Molecular Formula
C9H11ClO
Molecular Weight
170.630000
Exact Mass
170.049843
SMILES
COC1=CC=C(C=C1)CCCl
InChI
InChI=1S/C9H11ClO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
InChIKey
PMIAMRAWHYEPNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
47.42
TPSA
9.23

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
3.1
Consensus LogP
2.59
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2

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)
Health Hazard
Signal
Warning
GHS Hazard Statements
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us