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CAS 13943-33-4 Iodomethyl Benzoate molecular structure lightbox
CAS RN: 13943-33-4

Iodomethyl Benzoate

  • Product code: SSC-050072
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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: 1g, 5g, 10g, 25g, 100g
  • 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 13943-33-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Shanghai Inquiry
5g >95% 5 In Stock Shenzhen Inquiry
10g >95% 5 In Stock Beijing Inquiry
25g >95% 5 In Stock Shenzhen Inquiry
100g >95% 5 In Stock Shanghai Inquiry

13943-33-4 / iodomethyl benzoate

Standard CAS: 13943-33-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13943-33-4
Multi CAS
No
Molecular Formula
C8H7IO2
Molecular Weight
262.040000
Exact Mass
261.949080
SMILES
C1=CC=C(C=C1)C(=O)OCI
InChI
InChI=1S/C8H7IO2/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
KCQMUFYIGUHOMQ-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
50.74
TPSA
26.3

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
3
Consensus LogP
2.41
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.73

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 Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P362+P364, P363, P403+P233, P405, and P501

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