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CAS 53840-39-4 4-Chloro-2,2-dimethylbutanoyl Chloride molecular structure lightbox
CAS RN: 53840-39-4

4-Chloro-2,2-dimethylbutanoyl Chloride

  • Product code: SSC-161243
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 53840-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g ≥95% 5 In Stock Shenzhen Inquiry
5g ≥95% 2 In Stock Hong Kong Inquiry

53840-39-4 / 4-chloro-2,2-dimethylbutanoyl chloride

Standard CAS: 53840-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53840-39-4
Multi CAS
No
Molecular Formula
C6H10CL2O
Molecular Weight
169.050000
Exact Mass
168.010870
InChI
InChI=1S/C6H10Cl2O/c1-6(2,3-4-7)5(8)9/h3-4H2,1-2H3
InChIKey
GGYSDFKHZYXXII-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
39.98
TPSA
17.07

LogP / Solubility

WLOGP
2.41
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.04

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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