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CAS 1072207-10-3 ethyl 4-fluoro-2-nitrobenzoate molecular structure lightbox
CAS RN: 1072207-10-3

ethyl 4-fluoro-2-nitrobenzoate

  • Product code: SSC-008702
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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, 5g, 10g, 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1072207-10-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Shenzhen Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

1072207-10-3 / ethyl 4-fluoro-2-nitrobenzoate

ETHYL 4-FLUORO-2-NITROBENZOATE | MFCD10566267 | Ethyl4-Fluoro-2-nitrobenzoate

Standard CAS: 1072207-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072207-10-3
Multi CAS
No
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
CCOC(=O)C1=C(C=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C9H8FNO4/c1-2-15-9(12)7-4-3-6(10)5-8(7)11(13)14/h3-5H,2H2,1H3
InChIKey
MTDIULWIFTZWEF-UHFFFAOYSA-N
Synonyms
ETHYL 4-FLUORO-2-NITROBENZOATE MFCD10566267 Ethyl4-Fluoro-2-nitrobenzoate 4-fluoro-2-nitrobenzoic acid ethyl ester 4-Fluoro-2-nitro-benzoic acid ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.01
TPSA
69.44

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.66

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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