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CAS 1153405-12-9 4,5,7-Trichlorobenzofuran-3(2H)-one molecular structure lightbox
CAS RN: 1153405-12-9

4,5,7-Trichlorobenzofuran-3(2H)-one

  • Product code: SSC-015098
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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 1153405-12-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1153405-12-9 / 4,5,7-trichloro-1-benzofuran-3-one

4,5,7-Trichlorobenzofuran-3(2H)-one | MFCD12187640 | 4,5,7-trichloro-2,3-dihydro-1-benzofuran-3-one

Standard CAS: 1153405-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1153405-12-9
Multi CAS
No
Molecular Formula
C8H3Cl3O2
Molecular Weight
237.500000
Exact Mass
235.919862
SMILES
C1C(=O)C2=C(O1)C(=CC(=C2Cl)Cl)Cl
InChI
InChI=1S/C8H3Cl3O2/c9-3-1-4(10)8-6(7(3)11)5(12)2-13-8/h1H,2H2
InChIKey
AZROENOSPGSFEY-UHFFFAOYSA-N
Synonyms
4,5,7-Trichlorobenzofuran-3(2H)-one MFCD12187640 4,5,7-trichloro-2,3-dihydro-1-benzofuran-3-one C8H3Cl3O2 4,5,7-trichlorobenzofuran-3-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
51.3
TPSA
26.3

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.88

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

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