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CAS 112822-82-9 1-BroMo-2,4,5-trifluoro-3-Methylbenzene molecular structure lightbox
CAS RN: 112822-82-9

1-BroMo-2,4,5-trifluoro-3-Methylbenzene

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260122 1g In stock Shanghai Inquiry
  • Product code: SSC-013129
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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
  • Available purity: ≥95%
  • 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 112822-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112822-82-9 / 1-bromo-2,4,5-trifluoro-3-methylbenzene

1-Bromo-2,4,5-trifluoro-3-methylbenzene | MFCD16621735 | Benzene, 1-bromo-2,4,5-trifluoro-3-methyl-

Standard CAS: 112822-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
112822-82-9
Multi CAS
No
Molecular Formula
C7H4BrF3
Molecular Weight
225.010000
Exact Mass
223.944850
SMILES
CC1=C(C(=CC(=C1F)Br)F)F
InChI
InChI=1S/C7H4BrF3/c1-3-6(10)4(8)2-5(9)7(3)11/h2H,1H3
InChIKey
MARJTTMEOKZEQJ-UHFFFAOYSA-N
Synonyms
1-Bromo-2,4,5-trifluoro-3-methylbenzene MFCD16621735 Benzene, 1-bromo-2,4,5-trifluoro-3-methyl- SCHEMBL334330 3-bromo-2,5,6-trifluorotoluene

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
38.75
TPSA
0.0000

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.3
Consensus LogP
3.09
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.84

Drug-likeness / Medicinal Chemistry

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

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