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CAS 10009-25-3 4-(1,1,2,2-Tetrafluoroethoxy)benzoic Acid molecular structure lightbox
CAS RN: 10009-25-3

4-(1,1,2,2-Tetrafluoroethoxy)benzoic Acid

  • Product code: SSC-000395
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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 10009-25-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

10009-25-3 / 4-(1,1,2,2-tetrafluoroethoxy)benzoic acid

4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid | 10009-25-3 | DTXSID80380216

Standard CAS: 10009-25-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10009-25-3
Multi CAS
No
Molecular Formula
C9H6F4O3
Molecular Weight
238.140000
Exact Mass
238.025307
SMILES
C1=CC(=CC=C1C(=O)O)OC(C(F)F)(F)F
InChI
InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-3-1-5(2-4-6)7(14)15/h1-4,8H,(H,14,15)
InChIKey
SVGWTILJZWYEMD-UHFFFAOYSA-N
Synonyms
4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid 10009-25-3 DTXSID80380216 RefChem:286520 DTXCID20331242

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.98
TPSA
46.53

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
3
Consensus LogP
2.64
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (25%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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