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CAS 104282-19-1 2-(TRIFLUOROMETHYL)CYCLOHEXANOL molecular structure lightbox
CAS RN: 104282-19-1

2-(TRIFLUOROMETHYL)CYCLOHEXANOL

  • Product code: SSC-006042
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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 104282-19-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

104282-19-1 / 2-(trifluoromethyl)cyclohexan-1-ol

2-(Trifluoromethyl)cyclohexanol | RefChem:462561 | 802-319-8

Standard CAS: 104282-19-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104282-19-1
Multi CAS
No
Molecular Formula
C7H11F3O
Molecular Weight
168.160000
Exact Mass
168.076199
SMILES
C1CCC(C(C1)C(F)(F)F)O
InChI
InChI=1S/C7H11F3O/c8-7(9,10)5-3-1-2-4-6(5)11/h5-6,11H,1-4H2
InChIKey
BGAGPUHWVOHHTP-UHFFFAOYSA-N
Synonyms
2-(Trifluoromethyl)cyclohexanol RefChem:462561 802-319-8 2-(trifluoromethyl)cyclohexan-1-ol MFCD00102142

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.02
TPSA
20.23

LogP / Solubility

WLOGP
2.1
MLOGP
1.84
XLogP3
2.4
Consensus LogP
2.11
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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