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CAS 1565-41-9 Benzoyl chloride, 4-ethenyl- (9CI) molecular structure lightbox
CAS RN: 1565-41-9

Benzoyl chloride, 4-ethenyl- (9CI)

  • Product code: SSC-065501
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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 1565-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1565-41-9 / 4-ethenylbenzoyl chloride

Standard CAS: 1565-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1565-41-9
Multi CAS
No
Molecular Formula
C9H7ClO
Molecular Weight
166.600000
Exact Mass
166.018543
SMILES
C=CC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C9H7ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2
InChIKey
DGZXVEAMYQEFHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.72
TPSA
17.07

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
3.2
Consensus LogP
2.76
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-1.81

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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