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CAS 116070-31-6 2,6-DICHLORO-4-METHYLBENZALDEHYDE molecular structure lightbox
CAS RN: 116070-31-6

2,6-DICHLORO-4-METHYLBENZALDEHYDE

  • Product code: SSC-016193
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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 116070-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

116070-31-6 / 2,6-dichloro-4-methylbenzaldehyde

3',4'-Dichloroacetophenone | Ethanone, 1-(3,4-dichlorophenyl)- | 1-(3,4-Dichlorophenyl)ethan-1-one

Standard CAS: 116070-31-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116070-31-6
Multi CAS
Yes
Molecular Formula
C8H6Cl2O
Molecular Weight
189.040000
Exact Mass
187.979570
SMILES
CC1=CC(=C(C(=C1)Cl)C=O)Cl
InChI
InChI=1S/C8H6Cl2O/c1-5-2-7(9)6(4-11)8(10)3-5/h2-4H,1H3
InChIKey
AACXQAPPAREFQR-UHFFFAOYSA-N
Synonyms
3',4'-Dichloroacetophenone Ethanone, 1-(3,4-dichlorophenyl)- 1-(3,4-Dichlorophenyl)ethan-1-one Acetophenone, 3',4'-dichloro- EINECS 220-146-0

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.59
TPSA
17.07

LogP / Solubility

WLOGP
3.11
MLOGP
2.74
XLogP3
3
Consensus LogP
2.95
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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)
-1.66

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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