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CAS 19829-42-6 Bis(4-chlorobenzyl)oxalate molecular structure lightbox
CAS RN: 19829-42-6

Bis(4-chlorobenzyl)oxalate

  • Product code: SSC-093439
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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 19829-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

19829-42-6 / bis[(4-chlorophenyl)methyl] oxalate

Standard CAS: 19829-42-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
19829-42-6
Multi CAS
No
Molecular Formula
C16H12Cl2O4
Molecular Weight
339.200000
Exact Mass
338.011264
SMILES
C1=CC(=CC=C1COC(=O)C(=O)OCC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H12Cl2O4/c17-13-5-1-11(2-6-13)9-21-15(19)16(20)22-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2
InChIKey
QWHCTYYBLDCYIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
82.5
TPSA
52.6

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
4.6
Consensus LogP
3.91
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P260, P319, and P501

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