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CAS 1207175-00-5 1-(3-chloro-5-nitrophenyl)ethanone molecular structure lightbox
CAS RN: 1207175-00-5

1-(3-chloro-5-nitrophenyl)ethanone

  • Product code: SSC-021881
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1207175-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1207175-00-5 / 1-(3-chloro-5-nitrophenyl)ethanone

1-(3-CHLORO-5-NITROPHENYL)ETHAN-1-ONE | DTXSID30717336 | RefChem:224292

Standard CAS: 1207175-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207175-00-5
Multi CAS
No
Molecular Formula
C8H6ClNO3
Molecular Weight
199.590000
Exact Mass
199.003621
SMILES
CC(=O)C1=CC(=CC(=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO3/c1-5(11)6-2-7(9)4-8(3-6)10(12)13/h2-4H,1H3
InChIKey
YLRJODJMRMHUSQ-UHFFFAOYSA-N
Synonyms
1-(3-CHLORO-5-NITROPHENYL)ETHAN-1-ONE DTXSID30717336 RefChem:224292 DTXCID40668082 1-(3-CHLORO-5-NITROPHENYL)ETHANONE

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
2.2
Consensus LogP
2.27
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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