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CAS 1114808-87-5 2-BROMO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE molecular structure lightbox
CAS RN: 1114808-87-5

2-BROMO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251003 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20260127 25g In stock Shanghai, Chengdu Inquiry
Batchno.20250228 5g In stock Shanghai, Wuhan, Chengdu Inquiry
  • Product code: SSC-012179
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 8
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1114808-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 2 In Stock Beijing Inquiry
0.1g >95% 2 In Stock Beijing Inquiry
0.25g -- 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g -- 2 In Stock Beijing Inquiry
1g >95% 2 In Stock Shenzhen Inquiry
5g -- 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Shanghai Inquiry

1114808-87-5 / 2-bromo-4-(trifluoromethoxy)benzaldehyde

2-BROMO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE | MFCD09835093 | SCHEMBL15147553

Standard CAS: 1114808-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114808-87-5
Multi CAS
No
Molecular Formula
C8H4BrF3O2
Molecular Weight
269.010000
Exact Mass
267.934680
SMILES
C1=CC(=C(C=C1OC(F)(F)F)Br)C=O
InChI
InChI=1S/C8H4BrF3O2/c9-7-3-6(14-8(10,11)12)2-1-5(7)4-13/h1-4H
InChIKey
NTFBYDIXDWHKBX-UHFFFAOYSA-N
Synonyms
2-BROMO-4-(TRIFLUOROMETHOXY)BENZALDEHYDE MFCD09835093 SCHEMBL15147553 DTXSID90681766 NTFBYDIXDWHKBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.21
TPSA
26.3

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.3
Consensus LogP
3.08
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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