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CAS 17213-57-9 3,5-Dimethoxybenzoyl Chloride molecular structure lightbox
CAS RN: 17213-57-9

3,5-Dimethoxybenzoyl Chloride

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250130 100g In stock Inquiry
Batchno.20251007 1g In stock Inquiry
Batchno.20260418 25g Out of stock Inquiry
Batchno.20251006 5g In stock Inquiry
  • Product code: SSC-075707
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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: 25g
  • 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 17213-57-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

17213-57-9 / 3,5-dimethoxybenzoyl chloride

Standard CAS: 17213-57-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17213-57-9
Multi CAS
No
Molecular Formula
C9H9ClO3
Molecular Weight
200.620000
Exact Mass
200.024022
SMILES
COC1=CC(=CC(=C1)C(=O)Cl)OC
InChI
InChI=1S/C9H9ClO3/c1-12-7-3-6(9(10)11)4-8(5-7)13-2/h3-5H,1-2H3
InChIKey
FTHPLWDYWAKYCY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.73
TPSA
35.53

LogP / Solubility

WLOGP
2.08
MLOGP
1.83
XLogP3
3.2
Consensus LogP
2.37
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.47

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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