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CAS 1114808-95-5 2-BROMO-3-(TRIFLUOROMETHYL)BENZALDEHYDE molecular structure lightbox
CAS RN: 1114808-95-5

2-BROMO-3-(TRIFLUOROMETHYL)BENZALDEHYDE

  • Product code: SSC-012181
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1114808-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shenzhen Inquiry

1114808-95-5 / 2-bromo-3-(trifluoromethyl)benzaldehyde

2-Bromo-3-(trifluoromethyl)benzaldehyde | DTXSID60743148 | RefChem:85663

Standard CAS: 1114808-95-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1114808-95-5
Multi CAS
No
Molecular Formula
C8H4BrF3O
Molecular Weight
253.020000
Exact Mass
251.939760
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)Br)C=O
InChI
InChI=1S/C8H4BrF3O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-4H
InChIKey
OAQHJQAZSSRUQA-UHFFFAOYSA-N
Synonyms
2-Bromo-3-(trifluoromethyl)benzaldehyde DTXSID60743148 RefChem:85663 DTXCID20693892 824-256-5

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.53
TPSA
17.07

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
3
Consensus LogP
3.06
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
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)
-1.93

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

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 (100%): 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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