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CAS 1711-10-0 3-Iodobenzoyl Chloride molecular structure lightbox
CAS RN: 1711-10-0

3-Iodobenzoyl Chloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250315 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTI0720
  • Purity/Analytical Methods: >98.0%(GC)(T)
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1711-10-0 / 3-iodobenzoyl chloride

Standard CAS: 1711-10-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1711-10-0
Multi CAS
No
Molecular Formula
C7H4ClIO
Molecular Weight
266.460000
Exact Mass
265.899540
SMILES
C1=CC(=CC(=C1)I)C(=O)Cl
InChI
InChI=1S/C7H4ClIO/c8-7(10)5-2-1-3-6(9)4-5/h1-4H
InChIKey
DTELTOREECFDBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
49.34
TPSA
17.07

LogP / Solubility

WLOGP
2.67
MLOGP
2.36
XLogP3
4.1
Consensus LogP
3.04
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.45

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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