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CAS 175276-92-3 2,4-Difluorobenzene-1-carbothioamide molecular structure lightbox
CAS RN: 175276-92-3

2,4-Difluorobenzene-1-carbothioamide

  • Product code: SSC-076901
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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 175276-92-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

175276-92-3 / 2,4-difluorobenzenecarbothioamide

Standard CAS: 175276-92-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175276-92-3
Multi CAS
No
Molecular Formula
C7H5F2NS
Molecular Weight
173.190000
Exact Mass
173.011077
SMILES
C1=CC(=C(C=C1F)F)C(=S)N
InChI
InChI=1S/C7H5F2NS/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
InChIKey
MOHAZBCWHUCIEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.25
TPSA
26.02

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.6
Consensus LogP
1.53
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-2.64

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (14.3%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (71.4%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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