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CAS 1131580-60-3 3,5-difluoro-4-nitrobenzoic acid molecular structure lightbox
CAS RN: 1131580-60-3

3,5-difluoro-4-nitrobenzoic acid

  • Product code: SSC-013321
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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 1131580-60-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1131580-60-3 / 3,5-difluoro-4-nitrobenzoic acid

3,5-Difluoro-4-nitrobenzoic acid | MFCD11867800 | SCHEMBL30543465

Standard CAS: 1131580-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1131580-60-3
Multi CAS
No
Molecular Formula
C7H3F2NO4
Molecular Weight
203.100000
Exact Mass
203.003014
SMILES
C1=C(C=C(C(=C1F)[N+](=O)[O-])F)C(=O)O
InChI
InChI=1S/C7H3F2NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10(13)14/h1-2H,(H,11,12)
InChIKey
CUDACLYZECMWDR-UHFFFAOYSA-N
Synonyms
3,5-Difluoro-4-nitrobenzoic acid MFCD11867800 SCHEMBL30543465 3,5-Difluoro-4-nitrobenzoicacid 35-Difluoro-4-nitrobenzoic acid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.97
TPSA
80.44

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.5
Consensus LogP
1.48
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

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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