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CAS 23066-21-9 3-CHLORO-2-NITROPHENYLACETIC ACID molecular structure lightbox
CAS RN: 23066-21-9

3-CHLORO-2-NITROPHENYLACETIC ACID

  • Product code: SSC-112408
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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: >97%
  • 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 23066-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
10g >97% 3 In Stock Shenzhen Inquiry

23066-21-9 / 2-(3-chloro-2-nitrophenyl)acetic acid

Standard CAS: 23066-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23066-21-9
Multi CAS
No
Molecular Formula
C8H6ClNO4
Molecular Weight
215.590000
Exact Mass
214.998535
SMILES
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C8H6ClNO4/c9-6-3-1-2-5(4-7(11)12)8(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
BLJTYQBHLXPJPG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.45
TPSA
80.44

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

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

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