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CAS 106312-36-1 4-Methoxy-2-(trifluoromethyl)benzaldehyde molecular structure lightbox
CAS RN: 106312-36-1

4-Methoxy-2-(trifluoromethyl)benzaldehyde

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250928 5g / 10g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-008038
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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: 25g
  • 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 106312-36-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

106312-36-1 / 4-methoxy-2-(trifluoromethyl)benzaldehyde

4-methoxy-2-(trifluoromethyl)benzaldehyde | DTXSID50380849 | RefChem:293791

Standard CAS: 106312-36-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106312-36-1
Multi CAS
Yes
Molecular Formula
C9H7F3O2
Molecular Weight
204.150000
Exact Mass
204.039814
SMILES
COC1=CC(=C(C=C1)C=O)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-14-7-3-2-6(5-13)8(4-7)9(10,11)12/h2-5H,1H3
InChIKey
BVPVUMRIGHMFNV-UHFFFAOYSA-N
Synonyms
4-methoxy-2-(trifluoromethyl)benzaldehyde DTXSID50380849 RefChem:293791 DTXCID30331874 642-627-8

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.38
TPSA
26.3

LogP / Solubility

WLOGP
2.53
MLOGP
2.22
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.17

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)
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 (87.5%): 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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