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CAS 1186194-75-1 2,4-Difluoro-3-nitrobenzonitrile molecular structure lightbox
CAS RN: 1186194-75-1

2,4-Difluoro-3-nitrobenzonitrile

  • Product code: SSC-018474
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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 1186194-75-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1186194-75-1 / 2,4-difluoro-3-nitrobenzonitrile

2,4-DIFLUORO-3-NITROBENZONITRILE | MFCD11226536 | SCHEMBL670932

Standard CAS: 1186194-75-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1186194-75-1
Multi CAS
No
Molecular Formula
C7H2F2N2O2
Molecular Weight
184.100000
Exact Mass
184.008434
SMILES
C1=CC(=C(C(=C1C#N)F)[N+](=O)[O-])F
InChI
InChI=1S/C7H2F2N2O2/c8-5-2-1-4(3-10)6(9)7(5)11(12)13/h1-2H
InChIKey
HESWWHRCQMLPFT-UHFFFAOYSA-N
Synonyms
2,4-DIFLUORO-3-NITROBENZONITRILE MFCD11226536 SCHEMBL670932 24-Difluoro-3-nitrobenzonitrile HESWWHRCQMLPFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.73
TPSA
66.93

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
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)
-2.6

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 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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