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CAS 22002-17-1 3,5-DICHLORO-4-HYDROXYBENZYL ALCOHOL molecular structure lightbox
CAS RN: 22002-17-1

3,5-DICHLORO-4-HYDROXYBENZYL ALCOHOL

  • Product code: SSC-105837
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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 22002-17-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

22002-17-1 / 2,6-dichloro-4-(hydroxymethyl)phenol

Standard CAS: 22002-17-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22002-17-1
Multi CAS
No
Molecular Formula
C7H6Cl2O2
Molecular Weight
193.020000
Exact Mass
191.974485
SMILES
C1=C(C=C(C(=C1Cl)O)Cl)CO
InChI
InChI=1S/C7H6Cl2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,10-11H,3H2
InChIKey
SQKUSGDAQJJKBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.05
TPSA
40.46

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
1.9
Consensus LogP
2.01
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
Class (SILICOS-IT)
Moderately 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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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