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CAS 1160574-72-0 3,4-Dichloro-5-fluorobenzoic acid molecular structure lightbox
CAS RN: 1160574-72-0

3,4-Dichloro-5-fluorobenzoic acid

  • Product code: SSC-016172
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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 1160574-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1160574-72-0 / 3,4-dichloro-5-fluorobenzoic acid

3,4-Dichloro-5-fluorobenzoic acid | MFCD11845916 | DTXSID40679214

Standard CAS: 1160574-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160574-72-0
Multi CAS
No
Molecular Formula
C7H3Cl2FO2
Molecular Weight
209.000000
Exact Mass
207.949413
SMILES
C1=C(C=C(C(=C1F)Cl)Cl)C(=O)O
InChI
InChI=1S/C7H3Cl2FO2/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2H,(H,11,12)
InChIKey
IZIDLDWDRBWVGC-UHFFFAOYSA-N
Synonyms
3,4-Dichloro-5-fluorobenzoic acid MFCD11845916 DTXSID40679214 3,4-Dichloro-5-fluorobenzoicacid 3,4-dichloro-5-fluoro-benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.38
TPSA
37.3

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-1.99

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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