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CAS 36854-57-6 2-Phenylbutyryl Chloride molecular structure lightbox
CAS RN: 36854-57-6

2-Phenylbutyryl Chloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-144118
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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: 100g
  • Available purity: ≥97%
  • 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 36854-57-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

36854-57-6 / 2-phenylbutanoyl chloride

Standard CAS: 36854-57-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
36854-57-6
Multi CAS
Yes
Molecular Formula
C10H11CLO
Molecular Weight
182.640000
Exact Mass
182.049843
InChI
InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
QGXMHCMPIAYMGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.33
TPSA
17.07

LogP / Solubility

WLOGP
2.95
MLOGP
2.59
XLogP3
3.3
Consensus LogP
2.95
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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