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CAS 103962-10-3 4-(TRIFLUOROMETHOXY)PHENACYL BROMIDE molecular structure lightbox
CAS RN: 103962-10-3

4-(TRIFLUOROMETHOXY)PHENACYL BROMIDE

  • Product code: SSC-005618
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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, 5g, 10g, 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 103962-10-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry

103962-10-3 / 2-bromo-1-[4-(trifluoromethoxy)phenyl]ethanone

2-Bromo-1-[4-(Trifluoromethoxy)Phenyl]Ethan-1-One | 2-bromo-1-(4-(trifluoromethoxy)phenyl)ethan-1-one | RefChem:465946

Standard CAS: 103962-10-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103962-10-3
Multi CAS
No
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
C1=CC(=CC=C1C(=O)CBr)OC(F)(F)F
InChI
InChI=1S/C9H6BrF3O2/c10-5-8(14)6-1-3-7(4-2-6)15-9(11,12)13/h1-4H,5H2
InChIKey
AOAGGWLQIILIIV-UHFFFAOYSA-N
Synonyms
2-Bromo-1-[4-(Trifluoromethoxy)Phenyl]Ethan-1-One 2-bromo-1-(4-(trifluoromethoxy)phenyl)ethan-1-one RefChem:465946 628-433-6 4-(Trifluoromethoxy)phenacyl bromide

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.25
TPSA
26.3

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.6
Consensus LogP
3.18
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-2.2

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
H317 (92.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (95.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501

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