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CAS 175278-21-4 2-(Trifluoromethoxy)terephthalic acid molecular structure lightbox
CAS RN: 175278-21-4

2-(Trifluoromethoxy)terephthalic acid

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  • Product code: starshine_CAS175278-21-4
  • Purity/Analytical Methods: >99.0%
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175278-21-4 / 2-(trifluoromethoxy)terephthalic acid

Standard CAS: 175278-21-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175278-21-4
Multi CAS
No
Molecular Formula
C9H5F3O5
Molecular Weight
250.130000
Exact Mass
250.008908
SMILES
C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C9H5F3O5/c10-9(11,12)17-6-3-4(7(13)14)1-2-5(6)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
VVTIYBRREAGBBA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.04
TPSA
83.83

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2
Consensus LogP
1.91
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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