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CAS 1166820-46-7 1-bromo-2-(difluoromethyl)-3-fluorobenzene molecular structure lightbox
CAS RN: 1166820-46-7

1-bromo-2-(difluoromethyl)-3-fluorobenzene

  • Product code: SSC-016616
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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 1166820-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1166820-46-7 / 1-bromo-2-(difluoromethyl)-3-fluorobenzene

1-bromo-2-(difluoromethyl)-3-fluorobenzene | DTXSID20673311 | RefChem:228353

Standard CAS: 1166820-46-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1166820-46-7
Multi CAS
Yes
Molecular Formula
C7H4BrF3
Molecular Weight
225.010000
Exact Mass
223.944850
SMILES
C1=CC(=C(C(=C1)Br)C(F)F)F
InChI
InChI=1S/C7H4BrF3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H
InChIKey
CRUJWSKZSKRRLV-UHFFFAOYSA-N
Synonyms
1-bromo-2-(difluoromethyl)-3-fluorobenzene DTXSID20673311 RefChem:228353 DTXCID20624060 867-843-1

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.06
TPSA
0.0000

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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)
-1.59

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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+P317, 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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