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CAS 113798-74-6 2,3,6-Trifluorophenol molecular structure lightbox
CAS RN: 113798-74-6

2,3,6-Trifluorophenol

  • Product code: SSC-013788
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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, 5g, 10g, 25g
  • 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 113798-74-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

113798-74-6 / 2,3,6-trifluorophenol

2,3,6-Trifluorophenol | DTXSID00333764 | RefChem:81443

Standard CAS: 113798-74-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113798-74-6
Multi CAS
No
Molecular Formula
C6H3F3O
Molecular Weight
148.080000
Exact Mass
148.013599
SMILES
C1=CC(=C(C(=C1F)O)F)F
InChI
InChI=1S/C6H3F3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H
InChIKey
QSFGUSFDWCVXNR-UHFFFAOYSA-N
Synonyms
2,3,6-Trifluorophenol DTXSID00333764 RefChem:81443 DTXCID10284854 625-392-6

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.98
TPSA
20.23

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
1.9
Consensus LogP
1.77
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
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)
-2.34

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H228 (89.4%): Flammable solid [Danger Flammable solids] H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (97.9%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (10.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (89.4%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P240, P241, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P405, and P501

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