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CAS 1099597-86-0 2-Bromo-3,5-difluorobenzotrifluoride molecular structure lightbox
CAS RN: 1099597-86-0

2-Bromo-3,5-difluorobenzotrifluoride

  • Product code: SSC-011202
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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 1099597-86-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1099597-86-0 / 2-bromo-1,5-difluoro-3-(trifluoromethyl)benzene

2-bromo-1,5-difluoro-3-(trifluoromethyl)benzene | DTXSID401241411 | RefChem:465821

Standard CAS: 1099597-86-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1099597-86-0
Multi CAS
No
Molecular Formula
C7H2BrF5
Molecular Weight
260.990000
Exact Mass
259.926000
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Br)F)F
InChI
InChI=1S/C7H2BrF5/c8-6-4(7(11,12)13)1-3(9)2-5(6)10/h1-2H
InChIKey
IJQIBUQQMOIJPX-UHFFFAOYSA-N
Synonyms
2-bromo-1,5-difluoro-3-(trifluoromethyl)benzene DTXSID401241411 RefChem:465821 DTXCID601672307 2-bromo-3,5-difluorobenzotrifluoride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
5
Molar refractivity
39.06
TPSA
0.0000

LogP / Solubility

WLOGP
3.75
MLOGP
3.3
XLogP3
3.7
Consensus LogP
3.58
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.65

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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