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CAS 102052-39-1 2,3-DICHLOROPHENYLACETONE molecular structure lightbox
CAS RN: 102052-39-1

2,3-DICHLOROPHENYLACETONE

  • Product code: SSC-003290
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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 102052-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

102052-39-1 / 1-(2,3-dichlorophenyl)propan-2-one

1-(2,3-dichlorophenyl)propan-2-one | 2-Propanone, 1-(2,3-dichlorophenyl)- | MFCD03412402

Standard CAS: 102052-39-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102052-39-1
Multi CAS
No
Molecular Formula
C9H8Cl2O
Molecular Weight
203.060000
Exact Mass
201.995220
SMILES
CC(=O)CC1=C(C(=CC=C1)Cl)Cl
InChI
InChI=1S/C9H8Cl2O/c1-6(12)5-7-3-2-4-8(10)9(7)11/h2-4H,5H2,1H3
InChIKey
XDICTTCDZLICHJ-UHFFFAOYSA-N
Synonyms
1-(2,3-dichlorophenyl)propan-2-one 2-Propanone, 1-(2,3-dichlorophenyl)- MFCD03412402 2,3-Dichlorophenylacetone 1-(2,3-dichlorophenyl)acetone

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
50.85
TPSA
17.07

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.8
Consensus LogP
2.89
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.74

Drug-likeness / Medicinal Chemistry

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

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