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CAS 114686-81-6 (2,3-DICHLOROPHENYL)ACETALDEHYDE molecular structure lightbox
CAS RN: 114686-81-6

(2,3-DICHLOROPHENYL)ACETALDEHYDE

  • Product code: SSC-014390
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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 114686-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

114686-81-6 / 2-(2,3-dichlorophenyl)acetaldehyde

2-(2,3-DICHLOROPHENYL)ACETALDEHYDE | (2,3-Dichlorophenyl)acetaldehyde | Benzeneacetaldehyde, 2,3-dichloro-

Standard CAS: 114686-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114686-81-6
Multi CAS
No
Molecular Formula
C8H6Cl2O
Molecular Weight
189.040000
Exact Mass
187.979570
SMILES
C1=CC(=C(C(=C1)Cl)Cl)CC=O
InChI
InChI=1S/C8H6Cl2O/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3,5H,4H2
InChIKey
BTRPFUUMJDFUAF-UHFFFAOYSA-N
Synonyms
2-(2,3-DICHLOROPHENYL)ACETALDEHYDE (2,3-Dichlorophenyl)acetaldehyde Benzeneacetaldehyde, 2,3-dichloro- MFCD08703372 2,3-dichlorobenzeneacetaldehyde

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.23
TPSA
17.07

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-1.93

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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