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CAS 1123172-87-1 Methyl 3,5-difluoro-4-nitrobenzoate molecular structure lightbox
CAS RN: 1123172-87-1

Methyl 3,5-difluoro-4-nitrobenzoate

  • Product code: SSC-012775
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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: 0.1g, 0.25g, 1g, 5g
  • 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 1123172-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1123172-87-1 / methyl 3,5-difluoro-4-nitrobenzoate

methyl 3,5-difluoro-4-nitrobenzoate | 3,5-Difluoro-4-nitro-benzoic acid methyl ester | MFCD25955661

Standard CAS: 1123172-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1123172-87-1
Multi CAS
No
Molecular Formula
C8H5F2NO4
Molecular Weight
217.130000
Exact Mass
217.018664
SMILES
COC(=O)C1=CC(=C(C(=C1)F)[N+](=O)[O-])F
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-5(9)7(11(13)14)6(10)3-4/h2-3H,1H3
InChIKey
XXLVODHRRUKGIV-UHFFFAOYSA-N
Synonyms
methyl 3,5-difluoro-4-nitrobenzoate 3,5-Difluoro-4-nitro-benzoic acid methyl ester MFCD25955661 methyl 3,5-difluoro-4-nitro-benzoate SCHEMBL309765

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.35
TPSA
69.44

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.87

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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