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CAS 1092460-80-4 3-Chloro-4-(trifluoromethyl)cinnamicacid molecular structure lightbox
CAS RN: 1092460-80-4

3-Chloro-4-(trifluoromethyl)cinnamicacid

  • Product code: SSC-010453
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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 1092460-80-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1092460-80-4 / (E)-3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid

3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid | DTXSID901204723 | 3-[3-Chloro-4-(trifluoromethyl)phenyl]-2-propenoic acid

Standard CAS: 1092460-80-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092460-80-4
Multi CAS
Yes
Molecular Formula
C10H6ClF3O2
Molecular Weight
250.600000
Exact Mass
250.000842
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C10H6ClF3O2/c11-8-5-6(2-4-9(15)16)1-3-7(8)10(12,13)14/h1-5H,(H,15,16)/b4-2+
InChIKey
JERIPOGIKJJMJU-DUXPYHPUSA-N
Synonyms
3-[3-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid DTXSID901204723 3-[3-Chloro-4-(trifluoromethyl)phenyl]-2-propenoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.12
TPSA
37.3

LogP / Solubility

WLOGP
3.46
MLOGP
3.05
XLogP3
3.4
Consensus LogP
3.3
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly 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)
-1.79

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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