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CAS 1391728-13-4 1-Fluoro-3,3-dimethyl-1,2-benziodoxole molecular structure lightbox
CAS RN: 1391728-13-4

1-Fluoro-3,3-dimethyl-1,2-benziodoxole

Product Availability

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6 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251119 100mg In stock Inquiry
Batchno.20250602 250mg Out of stock Inquiry
Batchno.20250818 5g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250724 1g Out of stock Inquiry
Batchno.20251007 250mg In stock Shanghai, Shenzhen, Chengdu Inquiry
Batchno.20250925 5g Out of stock Inquiry
  • Product code: SSC-049552
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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: ≥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 1391728-13-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

1391728-13-4 / 1-fluoro-3,3-dimethyl-1lambda3,2-benziodoxole

Standard CAS: 1391728-13-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1391728-13-4
Multi CAS
No
Molecular Formula
C9H10FIO
Molecular Weight
280.080000
Exact Mass
279.976040
SMILES
CC1(C2=CC=CC=C2I(O1)F)C
InChI
InChI=1S/C9H10FIO/c1-9(2)7-5-3-4-6-8(7)11(10)12-9/h3-6H,1-2H3
InChIKey
FISITPXJYDTLHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
Molar refractivity
54.38
TPSA
9.23

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Oxidizer Irritant
Signal
Danger
GHS Hazard Statements
H272 (50%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P220, P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, and P501

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