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CAS 109417-60-9 1-bromo-2-(2-methoxyethoxy)benzene molecular structure lightbox
CAS RN: 109417-60-9

1-bromo-2-(2-methoxyethoxy)benzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250522 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS109417-60-9
  • Purity/Analytical Methods: >99.0%
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109417-60-9 / 1-bromo-2-(2-methoxyethoxy)benzene

1-bromo-2-(2-methoxyethoxy)benzene | DTXSID60547603 | RefChem:228336

Standard CAS: 109417-60-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
109417-60-9
Multi CAS
No
Molecular Formula
C9H11BrO2
Molecular Weight
231.090000
Exact Mass
229.994240
SMILES
COCCOC1=CC=CC=C1Br
InChI
InChI=1S/C9H11BrO2/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5H,6-7H2,1H3
InChIKey
YQNVKSQBACJWHD-UHFFFAOYSA-N
Synonyms
1-bromo-2-(2-methoxyethoxy)benzene DTXSID60547603 RefChem:228336 DTXCID00498387 829-901-4

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
51.51
TPSA
18.46

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.37

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)
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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