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CAS 21185-25-1 4-(Dichloromethyl)anisole molecular structure lightbox
CAS RN: 21185-25-1

4-(Dichloromethyl)anisole

  • Product code: SSC-101191
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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: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 21185-25-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21185-25-1 / 1-(dichloromethyl)-4-methoxybenzene

Standard CAS: 21185-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21185-25-1
Multi CAS
No
Molecular Formula
C8H8Cl2O
Molecular Weight
191.050000
Exact Mass
189.995220
SMILES
COC1=CC=C(C=C1)C(Cl)Cl
InChI
InChI=1S/C8H8Cl2O/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,8H,1H3
InChIKey
UKVWNSDFMYZNKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
47.44
TPSA
9.23

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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

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