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CAS 165803-89-4 3-IODO-4-METHYLBENZYL ALCOHOL 97 molecular structure lightbox
CAS RN: 165803-89-4

3-IODO-4-METHYLBENZYL ALCOHOL 97

  • Product code: SSC-072407
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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
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 165803-89-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 2 In Stock Hong Kong Inquiry
0.25g >97% 2 In Stock Beijing Inquiry
1g >97% 2 In Stock Beijing Inquiry
5g >97% 2 In Stock Hong Kong Inquiry

165803-89-4 / (3-iodo-4-methylphenyl)methanol

Standard CAS: 165803-89-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
165803-89-4
Multi CAS
No
Molecular Formula
C8H9IO
Molecular Weight
248.060000
Exact Mass
247.969810
SMILES
CC1=C(C=C(C=C1)CO)I
InChI
InChI=1S/C8H9IO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3
InChIKey
KOJVNDPZLOBKMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.82
TPSA
20.23

LogP / Solubility

WLOGP
2.09
MLOGP
1.85
XLogP3
2.1
Consensus LogP
2.01
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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