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CAS 1632444-56-4 1-(Benzyloxy)-2-chloro-3-fluoro-4-nitrobenzene molecular structure lightbox
CAS RN: 1632444-56-4

1-(Benzyloxy)-2-chloro-3-fluoro-4-nitrobenzene

  • Product code: SSC-070912
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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 1632444-56-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1632444-56-4 / 3-chloro-2-fluoro-1-nitro-4-phenylmethoxybenzene

Standard CAS: 1632444-56-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1632444-56-4
Multi CAS
No
Molecular Formula
C13H9ClFNO3
Molecular Weight
281.660000
Exact Mass
281.025499
SMILES
C1=CC=C(C=C1)COC2=C(C(=C(C=C2)[N+](=O)[O-])F)Cl
InChI
InChI=1S/C13H9ClFNO3/c14-12-11(7-6-10(13(12)15)16(17)18)19-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
AGHFGANMNDXZBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.84
TPSA
52.37

LogP / Solubility

WLOGP
3.97
MLOGP
3.5
XLogP3
3.9
Consensus LogP
3.79
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62

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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