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CAS 115591-65-6 methyl 4-chloro-2-(trifluoromethyl)benzoate molecular structure lightbox
CAS RN: 115591-65-6

methyl 4-chloro-2-(trifluoromethyl)benzoate

  • Product code: SSC-015347
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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: 5g
  • 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 115591-65-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

115591-65-6 / methyl 4-chloro-2-(trifluoromethyl)benzoate

METHYL 4-CHLORO-2-(TRIFLUOROMETHYL)BENZOATE | RefChem:355655 | MFCD06204164

Standard CAS: 115591-65-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115591-65-6
Multi CAS
No
Molecular Formula
C9H6ClF3O2
Molecular Weight
238.590000
Exact Mass
238.000842
SMILES
COC(=O)C1=C(C=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C9H6ClF3O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h2-4H,1H3
InChIKey
NHOXZNZUKPMTMA-UHFFFAOYSA-N
Synonyms
METHYL 4-CHLORO-2-(TRIFLUOROMETHYL)BENZOATE RefChem:355655 MFCD06204164 4-chloro-2-trifluoromethyl-benzoic acid methyl ester SCHEMBL2798818

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.79
TPSA
26.3

LogP / Solubility

WLOGP
3.15
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.07
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-1.94

Drug-likeness / Medicinal Chemistry

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

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