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CAS 1027512-16-8 4-Bromo-5-fluoro-2-methylphenylisothiocyanate molecular structure lightbox
CAS RN: 1027512-16-8

4-Bromo-5-fluoro-2-methylphenylisothiocyanate

  • Product code: SSC-004085
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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 1027512-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1027512-16-8 / 1-bromo-2-fluoro-4-isothiocyanato-5-methylbenzene

4-Bromo-5-fluoro-2-methylphenylisothiocyanate | 1-bromo-2-fluoro-4-isothiocyanato-5-methylbenzene | MFCD09800687

Standard CAS: 1027512-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1027512-16-8
Multi CAS
No
Molecular Formula
C8H5BrFNS
Molecular Weight
246.100000
Exact Mass
244.931010
SMILES
CC1=CC(=C(C=C1N=C=S)F)Br
InChI
InChI=1S/C8H5BrFNS/c1-5-2-6(9)7(10)3-8(5)11-4-12/h2-3H,1H3
InChIKey
WBDGEJIQFCFXPW-UHFFFAOYSA-N
Synonyms
4-Bromo-5-fluoro-2-methylphenylisothiocyanate 1-bromo-2-fluoro-4-isothiocyanato-5-methylbenzene MFCD09800687 4-Bromo-5-fluoro-2-methylphenyl Isothiocyanate DTXSID90653428

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.52
TPSA
12.36

LogP / Solubility

WLOGP
3.63
MLOGP
3.2
XLogP3
4.5
Consensus LogP
3.78
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-1.64

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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