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CAS 1996-44-7 2,4-Difluorobenzenethiol molecular structure lightbox
CAS RN: 1996-44-7

2,4-Difluorobenzenethiol

  • Product code: SSC-093957
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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
  • 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 1996-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

1996-44-7 / 2,4-difluorobenzenethiol

Standard CAS: 1996-44-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1996-44-7
Multi CAS
No
Molecular Formula
C6H4F2S
Molecular Weight
146.160000
Exact Mass
146.000178
SMILES
C1=CC(=C(C=C1F)F)S
InChI
InChI=1S/C6H4F2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
InChIKey
BICHBFCGCJNCAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.61
TPSA
1.0000

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.5
Consensus LogP
2.24
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.01

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

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids] H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (15.2%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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