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CAS 2719-42-8 3-(Dichloromethyl)toluene molecular structure lightbox
CAS RN: 2719-42-8

3-(Dichloromethyl)toluene

  • Product code: SSC-126055
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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 2719-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2719-42-8 / 1-(dichloromethyl)-3-methylbenzene

Standard CAS: 2719-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2719-42-8
Multi CAS
No
Molecular Formula
C8H8Cl2
Molecular Weight
175.050000
Exact Mass
174.000306
SMILES
CC1=CC(=CC=C1)C(Cl)Cl
InChI
InChI=1S/C8H8Cl2/c1-6-3-2-4-7(5-6)8(9)10/h2-5,8H,1H3
InChIKey
WEKWESONWFRESL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
Molar refractivity
45.63
TPSA
0.0000

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
3.9
Consensus LogP
3.47
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.32

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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