3,4-dichlorophenol
CAS No.：
Cat. No.: SC251044
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Product Name :3,4-dichlorophenol
Cat. No.: :SC251044
Purity / Specification :—
CAS No. :95-77-2
MDL No. :—
Molecular Formula :C6H4Cl2O
LogP :3.30
Molecular Weight :163.00
TPSA :20.2
Category :Building Blocks
HSN Code :—
SMILES Code :C1=CC(=C(C=C1O)Cl)Cl
Melting Point :151 to 154 °F (NTP, 1992)
InChI Key : :WDNBURPWRNALGP-UHFFFAOYSA-N
Boiling Point :488.3 °F at 767 mmHg (NTP, 1992)
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 163.0 Da
LogP ≤ 5✓ 3.30
HBD ≤ 5✓ 1
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i57/100
Moderate — typical building block
Predicted LogP
i3.30log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 20.2Ų · 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.