2-bromo-2-phenylethanol

C8H9BrO — CID 578332

IUPAC2-bromo-2-phenylethanol
SMILESOCC(Br)c1ccccc1
InChIInChI=1S/C8H9BrO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
InChIKeyQXOPAHUDEPTDQJ-UHFFFAOYSA-N
MW201.06 g/mol
LogP2.11
Rot. Bonds2

About 2-bromo-2-phenylethanol

2-bromo-2-phenylethanol (PubChem CID 578332) has the molecular formula C8H9BrO and a molecular weight of 201.06 g/mol. Its IUPAC name is 2-bromo-2-phenylethanol.

Molecular Properties

Compound Name2-bromo-2-phenylethanol
PubChem CID578332
Molecular FormulaC8H9BrO
Molecular Weight201.06 g/mol
Exact Mass199.98
IUPAC Name2-bromo-2-phenylethanol
SMILESOCC(Br)c1ccccc1
InChIInChI=1S/C8H9BrO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6H2
InChIKeyQXOPAHUDEPTDQJ-UHFFFAOYSA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.06
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-phenylethanol?
The IUPAC name of 2-bromo-2-phenylethanol (CID 578332) is 2-bromo-2-phenylethanol.
What is the SMILES notation for 2-bromo-2-phenylethanol?
The canonical SMILES for 2-bromo-2-phenylethanol is OCC(Br)c1ccccc1.
What is the InChIKey of 2-bromo-2-phenylethanol?
The InChIKey is QXOPAHUDEPTDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO/c9-8(6-10)7-4-2-1-3-5-7/h1-5,8,10H,6H2.
What are the key properties of 2-bromo-2-phenylethanol?
2-bromo-2-phenylethanol has a molecular weight of 201.06 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-phenylethanol is sourced from PubChem (CID 578332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).