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CAS 766473-89-6 2-IODO-3-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 766473-89-6

2-IODO-3-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-186083
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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 766473-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

766473-89-6 / 2-iodo-3-(trifluoromethyl)benzoic acid

Standard CAS: 766473-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
766473-89-6
Multi CAS
No
Molecular Formula
C8F3H4IO2
Molecular Weight
316.020000
Exact Mass
315.920810
InChI
InChI=1S/C8H4F3IO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,(H,13,14)
InChIKey
DNGSEJLGVHIEEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.12
TPSA
37.3

LogP / Solubility

WLOGP
3.01
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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