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CAS 4091-39-8 3-Chloro-2-butanone molecular structure lightbox
CAS RN: 4091-39-8

3-Chloro-2-butanone

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250615 100g In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250617 2.5kg In stock Shanghai Inquiry
Batchno.20250325 25g In stock Shanghai, Chongqing Inquiry
Batchno.20251214 500g In stock Shanghai, Shandong Inquiry
  • Product code: SSC-149290
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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: 500g
  • 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 4091-39-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
500g ≥95% 0 Out of Stock Beijing Inquiry

4091-39-8 / 3-chlorobutan-2-one

Standard CAS: 4091-39-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4091-39-8
Multi CAS
Yes
Molecular Formula
C4H7CLO
Molecular Weight
106.550000
Exact Mass
106.018543
InChI
InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3
InChIKey
OIMRLHCSLQUXLL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
26
TPSA
17.07

LogP / Solubility

WLOGP
1.2
MLOGP
1.05
XLogP3
1
Consensus LogP
1.08
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
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)
-2.52

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
2

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