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CAS 66411-55-0 1,3-Benzodioxole-4-carbonyl chloride (9CI) molecular structure lightbox
CAS RN: 66411-55-0

1,3-Benzodioxole-4-carbonyl chloride (9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: SSC-176098
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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 66411-55-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

66411-55-0 / 1,3-benzodioxole-4-carbonyl chloride

Standard CAS: 66411-55-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
66411-55-0
Multi CAS
No
Molecular Formula
C8H5CLO3
Molecular Weight
184.570000
Exact Mass
183.992722
InChI
InChI=1S/C8H5ClO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2
InChIKey
LVBLTFSJUMJXBI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.75
TPSA
35.53

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
2.2
Consensus LogP
1.86
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-2.57

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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