2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol

C14H12Br2Cl2O2 — CID 159184639

IUPAC2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol
SMILESCc1c(Cl)ccc(O)c1Br.Cc1cc(O)c(Br)cc1Cl
InChIInChI=1S/2C7H6BrClO/c1-4-2-7(10)5(8)3-6(4)9;1-4-5(9)2-3-6(10)7(4)8/h2*2-3,10H,1H3
InChIKeyKNIFNJKMTZQQDK-UHFFFAOYSA-N
MW442.96 g/mol
LogP6.23
Rot. Bonds

About 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol

2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol (PubChem CID 159184639) has the molecular formula C14H12Br2Cl2O2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol.

Molecular Properties

Compound Name2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol
PubChem CID159184639
Molecular FormulaC14H12Br2Cl2O2
Molecular Weight442.96 g/mol
Exact Mass439.86
IUPAC Name2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol
SMILESCc1c(Cl)ccc(O)c1Br.Cc1cc(O)c(Br)cc1Cl
InChIInChI=1S/2C7H6BrClO/c1-4-2-7(10)5(8)3-6(4)9;1-4-5(9)2-3-6(10)7(4)8/h2*2-3,10H,1H3
InChIKeyKNIFNJKMTZQQDK-UHFFFAOYSA-N
XLogP6.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol?
The IUPAC name of 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol (CID 159184639) is 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol.
What is the SMILES notation for 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol?
The canonical SMILES for 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol is Cc1c(Cl)ccc(O)c1Br.Cc1cc(O)c(Br)cc1Cl.
What is the InChIKey of 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol?
The InChIKey is KNIFNJKMTZQQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6BrClO/c1-4-2-7(10)5(8)3-6(4)9;1-4-5(9)2-3-6(10)7(4)8/h2*2-3,10H,1H3.
What are the key properties of 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol?
2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol has a molecular weight of 442.96 g/mol, XLogP of 6.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-3-methylphenol;2-bromo-4-chloro-5-methylphenol is sourced from PubChem (CID 159184639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).