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CAS 21886-62-4 4-TERT-BUTYLPHENACYL CHLORIDE molecular structure lightbox
CAS RN: 21886-62-4

4-TERT-BUTYLPHENACYL CHLORIDE

  • Product code: SSC-105397
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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, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • 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 21886-62-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry
10g >97% 1 In Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

21886-62-4 / 1-(4-tert-butylphenyl)-2-chloroethanone

Standard CAS: 21886-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21886-62-4
Multi CAS
No
Molecular Formula
C12H15ClO
Molecular Weight
210.700000
Exact Mass
210.081143
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCl
InChI
InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3
InChIKey
LTHPBRNHHJIQME-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.19
TPSA
17.07

LogP / Solubility

WLOGP
3.41
MLOGP
3
XLogP3
3.9
Consensus LogP
3.44
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-1.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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