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CAS 104451-70-9 2,3,6-Trifluorobenzaldehyde molecular structure lightbox
CAS RN: 104451-70-9

2,3,6-Trifluorobenzaldehyde

  • Product code: SSC-006203
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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: ＞97%
  • 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 104451-70-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

104451-70-9 / 2,3,6-trifluorobenzaldehyde

2,3,6-Trifluorobenzaldehyde | DTXSID30333732 | RefChem:81438

Standard CAS: 104451-70-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104451-70-9
Multi CAS
Yes
Molecular Formula
C7H3F3O
Molecular Weight
160.090000
Exact Mass
160.013599
SMILES
C1=CC(=C(C(=C1F)C=O)F)F
InChI
InChI=1S/C7H3F3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
InChIKey
XSBAHBVACIKRTG-UHFFFAOYSA-N
Synonyms
2,3,6-Trifluorobenzaldehyde DTXSID30333732 RefChem:81438 DTXCID40284822 663-447-6

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
31.7
TPSA
17.07

LogP / Solubility

WLOGP
1.92
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.77
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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