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CAS 107713-66-6 1-BroMo-4-ethoxy-2-fluorobenzene molecular structure lightbox
CAS RN: 107713-66-6

1-BroMo-4-ethoxy-2-fluorobenzene

  • Product code: SSC-009159
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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: ＞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 107713-66-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

107713-66-6 / 1-bromo-4-ethoxy-2-fluorobenzene

1-bromo-4-ethoxy-2-fluorobenzene | MFCD18447607 | 1-Bromo-4-ethoxy-2-fluoro-benzene

Standard CAS: 107713-66-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107713-66-6
Multi CAS
No
Molecular Formula
C8H8BrFO
Molecular Weight
219.050000
Exact Mass
217.974260
SMILES
CCOC1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C8H8BrFO/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5H,2H2,1H3
InChIKey
ZLECMIQMTYRKRG-UHFFFAOYSA-N
Synonyms
1-bromo-4-ethoxy-2-fluorobenzene MFCD18447607 1-Bromo-4-ethoxy-2-fluoro-benzene SCHEMBL1509936 ZLECMIQMTYRKRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.27
TPSA
9.23

LogP / Solubility

WLOGP
2.99
MLOGP
2.63
XLogP3
3.1
Consensus LogP
2.91
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.94

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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