2-(bromomethyl)-1-chloro-4-methoxybenzene
CAS No.：
Cat. No.: SC24665
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Product Name :2-(bromomethyl)-1-chloro-4-methoxybenzene
Cat. No.: :SC24665
Purity / Specification :—
CAS No. :3771-13-9
MDL No. :MFCD1202439
Molecular Formula :C8H8BrClO
LogP :3.10
Molecular Weight :235.50
TPSA :9.2
Category :Building Blocks
HSN Code :—
SMILES Code :COc1ccc(Cl)c(CBr)c1
Melting Point :—
InChI Key : :GHKLXXBWQJOXKB-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 235.5 Da
LogP ≤ 5✓ 3.10
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i69/100
Moderate — typical building block
Predicted LogP
i3.10log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 9.2Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.