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CAS 104222-42-6 3-Bromo-2,4,5-trifluorobenzoic acid molecular structure lightbox
CAS RN: 104222-42-6

3-Bromo-2,4,5-trifluorobenzoic acid

  • Product code: SSC-005987
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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: 5g
  • 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 104222-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

104222-42-6 / 3-bromo-2,4,5-trifluorobenzoic acid

3-Bromo-2,4,5-trifluorobenzoic acid | DTXSID80382533 | RefChem:277234

Standard CAS: 104222-42-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104222-42-6
Multi CAS
Yes
Molecular Formula
C7H2BrF3O2
Molecular Weight
254.990000
Exact Mass
253.919030
SMILES
C1=C(C(=C(C(=C1F)F)Br)F)C(=O)O
InChI
InChI=1S/C7H2BrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKey
VWVLSESGZBAPHA-UHFFFAOYSA-N
Synonyms
3-Bromo-2,4,5-trifluorobenzoic acid DTXSID80382533 RefChem:277234 DTXCID10333558 629-998-1

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.98
TPSA
37.3

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.4
Consensus LogP
2.41
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.45

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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