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CAS 2003-10-3 3-(TRIFLUOROMETHYL)PHENACYL BROMIDE molecular structure lightbox
CAS RN: 2003-10-3

3-(TRIFLUOROMETHYL)PHENACYL BROMIDE

  • Product code: SSC-094309
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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: ≥98%
  • 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 2003-10-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Hong Kong Inquiry

2003-10-3 / 2-bromo-1-[3-(trifluoromethyl)phenyl]ethanone

Standard CAS: 2003-10-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2003-10-3
Multi CAS
No
Molecular Formula
C9H6BrF3O
Molecular Weight
267.040000
Exact Mass
265.955410
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)CBr
InChI
InChI=1S/C9H6BrF3O/c10-5-8(14)6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
InChIKey
TZIYNLSEBAYCBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
49.57
TPSA
17.07

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.3
Consensus LogP
3.16
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-2.02

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (25%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (62.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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