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CAS 1203662-90-1 2-(DiMethoxyMethyl)-1,3-difluoro-4-nitrobenzene molecular structure lightbox
CAS RN: 1203662-90-1

2-(DiMethoxyMethyl)-1,3-difluoro-4-nitrobenzene

  • Product code: SSC-021254
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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: 1g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • 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 1203662-90-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 4 In Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry

1203662-90-1 / 2-(dimethoxymethyl)-1,3-difluoro-4-nitrobenzene

2-(Dimethoxymethyl)-1,3-difluoro-4-nitrobenzene | MFCD27920824 | C9H9F2NO4

Standard CAS: 1203662-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1203662-90-1
Multi CAS
No
Molecular Formula
C9H9F2NO4
Molecular Weight
233.170000
Exact Mass
233.049964
SMILES
COC(C1=C(C=CC(=C1F)[N+](=O)[O-])F)OC
InChI
InChI=1S/C9H9F2NO4/c1-15-9(16-2)7-5(10)3-4-6(8(7)11)12(13)14/h3-4,9H,1-2H3
InChIKey
DQGCXNOSRFPHCV-UHFFFAOYSA-N
Synonyms
2-(Dimethoxymethyl)-1,3-difluoro-4-nitrobenzene MFCD27920824 C9H9F2NO4 SCHEMBL1580440 SCHEMBL29793688

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
49.77
TPSA
61.6

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
1.6
Consensus LogP
1.89
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.61

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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