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CAS 1000574-53-7 4-Bromo-2,3-difluorophenylisothiocyanate molecular structure lightbox
CAS RN: 1000574-53-7

4-Bromo-2,3-difluorophenylisothiocyanate

  • Product code: SSC-000277
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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: 0.25g
  • 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 1000574-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1000574-53-7 / 1-bromo-2,3-difluoro-4-isothiocyanatobenzene

4-Bromo-2,3-difluorophenyl isothiocyanate | 1000574-53-7 | 1-bromo-2,3-difluoro-4-isothiocyanatobenzene

Standard CAS: 1000574-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000574-53-7
Multi CAS
No
Molecular Formula
C7H2BrF2NS
Molecular Weight
250.070000
Exact Mass
248.905940
SMILES
C1=CC(=C(C(=C1N=C=S)F)F)Br
InChI
InChI=1S/C7H2BrF2NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
InChIKey
NVMLTPSSTQHADF-UHFFFAOYSA-N
Synonyms
4-Bromo-2,3-difluorophenyl isothiocyanate 1000574-53-7 1-bromo-2,3-difluoro-4-isothiocyanatobenzene MFCD09878202 SY329180

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
48.74
TPSA
12.36

LogP / Solubility

WLOGP
3.46
MLOGP
3.05
XLogP3
4.2
Consensus LogP
3.57
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

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

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