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CAS 1071156-25-6 2-hydroxy-4-(trifluoroMethoxy)benzaldehyde molecular structure lightbox
CAS RN: 1071156-25-6

2-hydroxy-4-(trifluoroMethoxy)benzaldehyde

  • Product code: SSC-008561
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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 1071156-25-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1071156-25-6 / 2-hydroxy-4-(trifluoromethoxy)benzaldehyde

2-hydroxy-4-(trifluoromethoxy)benzaldehyde | RefChem:473195 | 831-756-7

Standard CAS: 1071156-25-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1071156-25-6
Multi CAS
No
Molecular Formula
C8H5F3O3
Molecular Weight
206.120000
Exact Mass
206.019079
SMILES
C1=CC(=C(C=C1OC(F)(F)F)O)C=O
InChI
InChI=1S/C8H5F3O3/c9-8(10,11)14-6-2-1-5(4-12)7(13)3-6/h1-4,13H
InChIKey
DFFYWNFXELSYRE-UHFFFAOYSA-N
Synonyms
2-hydroxy-4-(trifluoromethoxy)benzaldehyde RefChem:473195 831-756-7 MFCD18397426 SCHEMBL14354372

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.18
TPSA
46.53

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.8
Consensus LogP
2.25
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-2.48

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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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