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CAS 116686-84-1 1-(3-Chloro-4-nitrophenyl)ethanone molecular structure lightbox
CAS RN: 116686-84-1

1-(3-Chloro-4-nitrophenyl)ethanone

  • Product code: SSC-016625
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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 116686-84-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Hong Kong Inquiry
0.25g ≥97% 5 In Stock Beijing Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry
5g ≥97% 5 In Stock Hong Kong Inquiry

116686-84-1 / 1-(3-chloro-4-nitrophenyl)ethanone

1-(3-Chloro-4-nitrophenyl)ethanone | Ethanone, 1-(3-chloro-4-nitrophenyl)- | 3'-chloro-4'-nitroacetophenone

Standard CAS: 116686-84-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116686-84-1
Multi CAS
Yes
Molecular Formula
C8H6ClNO3
Molecular Weight
199.590000
Exact Mass
199.003621
SMILES
CC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-8(10(12)13)7(9)4-6/h2-4H,1H3
InChIKey
GLWASYDLRWSDQJ-UHFFFAOYSA-N
Synonyms
1-(3-Chloro-4-nitrophenyl)ethanone Ethanone, 1-(3-chloro-4-nitrophenyl)- 3'-chloro-4'-nitroacetophenone MFCD22494926 1-(3-chloro-4-nitrophenyl)ethan-1-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.11
TPSA
60.21

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.1
Consensus LogP
2.24
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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