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CAS 121404-83-9 4-iodo-3-methoxybenzaldehyde molecular structure lightbox
CAS RN: 121404-83-9

4-iodo-3-methoxybenzaldehyde

  • Product code: SSC-023568
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 121404-83-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 2 In Stock Shenzhen Inquiry
5g >95% 2 In Stock Shanghai Inquiry
10g >95% 2 In Stock Beijing Inquiry

121404-83-9 / 4-iodo-3-methoxybenzaldehyde

Standard CAS: 121404-83-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
121404-83-9
Multi CAS
No
Molecular Formula
C8H7IO2
Molecular Weight
262.040000
Exact Mass
261.949080
SMILES
COC1=C(C=CC(=C1)C=O)I
InChI
InChI=1S/C8H7IO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
InChIKey
PHSPBXTVMJOTQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.1
TPSA
26.3

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P332+P317, P362+P364, P405, and P501

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