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CAS 42601-04-7 3,4-Difluorophenyl Isocyanate molecular structure lightbox
CAS RN: 42601-04-7

3,4-Difluorophenyl Isocyanate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260418 200mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-150922
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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: 5g, 25g, 100g
  • 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 42601-04-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

42601-04-7 / 1,2-difluoro-4-isocyanatobenzene

Standard CAS: 42601-04-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
42601-04-7
Multi CAS
No
Molecular Formula
C7F2H3NO
Molecular Weight
155.100000
Exact Mass
155.018270
InChI
InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
YBWJVFMNWMLZEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
34.14
TPSA
29.43

LogP / Solubility

WLOGP
1.93
MLOGP
1.69
XLogP3
3.1
Consensus LogP
2.24
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.29

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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