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CAS 1355171-21-9 1-(Bromomethyl)-2-(2-fluorophenoxy)benzene molecular structure lightbox
CAS RN: 1355171-21-9

1-(Bromomethyl)-2-(2-fluorophenoxy)benzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250316 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1355171-21-9
  • Purity/Analytical Methods: >99.0%
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1355171-21-9 / 1-(bromomethyl)-2-(2-fluorophenoxy)benzene

Standard CAS: 1355171-21-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1355171-21-9
Multi CAS
No
Molecular Formula
C13H10BrFO
Molecular Weight
281.120000
Exact Mass
279.989910
SMILES
C1=CC=C(C(=C1)CBr)OC2=CC=CC=C2F
InChI
InChI=1S/C13H10BrFO/c14-9-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H,9H2
InChIKey
XMLQZXKMEUJKFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
65.55
TPSA
9.23

LogP / Solubility

WLOGP
4.51
MLOGP
3.98
XLogP3
4.1
Consensus LogP
4.2
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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