4-bromo-2-hexylphenol

C12H17BrO — CID 22134514

IUPAC4-bromo-2-hexylphenol
SMILESCCCCCCc1cc(Br)ccc1O
InChIInChI=1S/C12H17BrO/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h7-9,14H,2-6H2,1H3
InChIKeyNBJOEVNMBJIEBA-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.28
Rot. Bonds5

About 4-bromo-2-hexylphenol

4-bromo-2-hexylphenol (PubChem CID 22134514) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 4-bromo-2-hexylphenol.

Molecular Properties

Compound Name4-bromo-2-hexylphenol
PubChem CID22134514
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name4-bromo-2-hexylphenol
SMILESCCCCCCc1cc(Br)ccc1O
InChIInChI=1S/C12H17BrO/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h7-9,14H,2-6H2,1H3
InChIKeyNBJOEVNMBJIEBA-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-dodecylphenol
CID 25207881
2-tridecylbenzene-1,4-diol
CID 19033717
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-nonyl-2-pentylphenol
CID 86162849
CID 70369806
CID 70369806
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4,5-didecylbenzene-1,2-diol
CID 15667809
4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
4-butoxy-2-octadecylphenol
CID 21499280
2-dodecylphenol
CID 160834917
2-hexyl-4-nitrosophenol
CID 139609706

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-hexylphenol?
The IUPAC name of 4-bromo-2-hexylphenol (CID 22134514) is 4-bromo-2-hexylphenol.
What is the SMILES notation for 4-bromo-2-hexylphenol?
The canonical SMILES for 4-bromo-2-hexylphenol is CCCCCCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-hexylphenol?
The InChIKey is NBJOEVNMBJIEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-2-3-4-5-6-10-9-11(13)7-8-12(10)14/h7-9,14H,2-6H2,1H3.
What are the key properties of 4-bromo-2-hexylphenol?
4-bromo-2-hexylphenol has a molecular weight of 257.17 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-hexylphenol is sourced from PubChem (CID 22134514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).