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CAS 135132-34-2 5-CYANO-2,2-DIFLUORO-1,3-BENZODIOXOLE molecular structure lightbox
CAS RN: 135132-34-2

5-CYANO-2,2-DIFLUORO-1,3-BENZODIOXOLE

  • Product code: SSC-043062
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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 135132-34-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

135132-34-2 / 2,2-difluoro-1,3-benzodioxole-5-carbonitrile

Standard CAS: 135132-34-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
135132-34-2
Multi CAS
No
Molecular Formula
C8H3F2NO2
Molecular Weight
183.110000
Exact Mass
183.013185
SMILES
C1=CC2=C(C=C1C#N)OC(O2)(F)F
InChI
InChI=1S/C8H3F2NO2/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3H
InChIKey
VMJNTFXCTXAXTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
Molar refractivity
37.36
TPSA
42.25

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
2.2
Consensus LogP
1.91
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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