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CAS 1036395-80-8 3-[3-Chloro-4-(trifluoromethyl)phenyl]propionicacid molecular structure lightbox
CAS RN: 1036395-80-8

3-[3-Chloro-4-(trifluoromethyl)phenyl]propionicacid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250418 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-005214
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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 1036395-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1036395-80-8 / 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoic acid

3-(3-Chloro-4-(trifluoromethyl)phenyl)propanoic acid | 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoic acid | 3-[3-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]PROPIONIC ACID

Standard CAS: 1036395-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1036395-80-8
Multi CAS
No
Molecular Formula
C10H8ClF3O2
Molecular Weight
252.620000
Exact Mass
252.016492
SMILES
C1=CC(=C(C=C1CCC(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C10H8ClF3O2/c11-8-5-6(2-4-9(15)16)1-3-7(8)10(12,13)14/h1,3,5H,2,4H2,(H,15,16)
InChIKey
UCIFEZHKSFPXMY-UHFFFAOYSA-N
Synonyms
3-(3-Chloro-4-(trifluoromethyl)phenyl)propanoic acid 3-[3-chloro-4-(trifluoromethyl)phenyl]propanoic acid 3-[3-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]PROPIONIC ACID MFCD11519329 3-[3-Chloro-4-(trifluoromethyl)-phenyl]propionic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.41
TPSA
37.3

LogP / Solubility

WLOGP
3.38
MLOGP
2.98
XLogP3
3.2
Consensus LogP
3.19
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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