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CAS 101420-79-5 Benzonitrile,4-iodo-3-nitro- molecular structure lightbox
CAS RN: 101420-79-5

Benzonitrile,4-iodo-3-nitro-

Product Availability

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6 package records6 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250921 100g In stock Shanghai Inquiry
Batchno.20250901 10g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250717 1g In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250718 25g In stock Shanghai, Wuhan Inquiry
Batchno.20260613 5g In stock Shanghai, Shenzhen, Wuhan, Chengdu Inquiry
  • Product code: SSC-002260
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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: 10g
  • 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 101420-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

101420-79-5 / 4-iodo-3-nitrobenzonitrile

4-Iodo-3-nitrobenzonitrile | Benzonitrile, 4-iodo-3-nitro- | H54NU5E52X

Standard CAS: 101420-79-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101420-79-5
Multi CAS
No
Molecular Formula
C7H3IN2O2
Molecular Weight
274.020000
Exact Mass
273.923920
SMILES
C1=CC(=C(C=C1C#N)[N+](=O)[O-])I
InChI
InChI=1S/C7H3IN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey
PZAMZPVQVFOYHP-UHFFFAOYSA-N
Synonyms
4-Iodo-3-nitrobenzonitrile Benzonitrile, 4-iodo-3-nitro- H54NU5E52X 1-cyano-3-nitro-4-iodobenzene DTXSID70591197

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.53
TPSA
66.93

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.1
Consensus LogP
2
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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