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CAS 1188911-72-9 methyl 3,3,3-trifluoro-2,2-dimethylpropanoate molecular structure lightbox
CAS RN: 1188911-72-9

methyl 3,3,3-trifluoro-2,2-dimethylpropanoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250125 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-019111
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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: ＞97%
  • 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 1188911-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

1188911-72-9 / methyl 3,3,3-trifluoro-2,2-dimethylpropanoate

6,6,6-TRIFLUOROHEXANOIC ACID | DTXSID50694958 | RefChem:306019

Standard CAS: 1188911-72-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1188911-72-9
Multi CAS
Yes
Molecular Formula
C6H9F3O2
Molecular Weight
170.130000
Exact Mass
170.055464
SMILES
CC(C)(C(=O)OC)C(F)(F)F
InChI
InChI=1S/C6H9F3O2/c1-5(2,4(10)11-3)6(7,8)9/h1-3H3
InChIKey
ZVXAFVCHEIPHDR-UHFFFAOYSA-N
Synonyms
6,6,6-TRIFLUOROHEXANOIC ACID DTXSID50694958 RefChem:306019 DTXCID90645707 819-444-9

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.85
TPSA
26.3

LogP / Solubility

WLOGP
1.75
MLOGP
1.53
XLogP3
2.1
Consensus LogP
1.79
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately 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)
-2.52

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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