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CAS 189628-40-8 4-CHLORO-3-METHOXYBENZONITRILE molecular structure lightbox
CAS RN: 189628-40-8

4-CHLORO-3-METHOXYBENZONITRILE

  • Product code: SSC-088762
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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: 0.25g, 0.1g, 5g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 189628-40-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 4 In Stock Beijing Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

189628-40-8 / 4-chloro-3-methoxybenzonitrile

Standard CAS: 189628-40-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189628-40-8
Multi CAS
No
Molecular Formula
C8H6ClNO
Molecular Weight
167.590000
Exact Mass
167.013792
SMILES
COC1=C(C=CC(=C1)C#N)Cl
InChI
InChI=1S/C8H6ClNO/c1-11-8-4-6(5-10)2-3-7(8)9/h2-4H,1H3
InChIKey
QTTDNAJLJBSQPY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.72
TPSA
33.02

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2.4
Consensus LogP
2.19
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.17

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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