1-(3-bromophenyl)ethane-1,2-diol

C8H9BrO2 — CID 20785310

IUPAC1-(3-bromophenyl)ethane-1,2-diol
SMILESOCC(O)c1cccc(Br)c1
InChIInChI=1S/C8H9BrO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,10-11H,5H2
InChIKeyRPYUQIBEBQYKTK-UHFFFAOYSA-N
MW217.06 g/mol
LogP1.47
Rot. Bonds2

About 1-(3-bromophenyl)ethane-1,2-diol

1-(3-bromophenyl)ethane-1,2-diol (PubChem CID 20785310) has the molecular formula C8H9BrO2 and a molecular weight of 217.06 g/mol. Its IUPAC name is 1-(3-bromophenyl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(3-bromophenyl)ethane-1,2-diol
PubChem CID20785310
Molecular FormulaC8H9BrO2
Molecular Weight217.06 g/mol
Exact Mass215.98
IUPAC Name1-(3-bromophenyl)ethane-1,2-diol
SMILESOCC(O)c1cccc(Br)c1
InChIInChI=1S/C8H9BrO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,10-11H,5H2
InChIKeyRPYUQIBEBQYKTK-UHFFFAOYSA-N
XLogP1.47
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)ethane-1,2-diol?
The IUPAC name of 1-(3-bromophenyl)ethane-1,2-diol (CID 20785310) is 1-(3-bromophenyl)ethane-1,2-diol.
What is the SMILES notation for 1-(3-bromophenyl)ethane-1,2-diol?
The canonical SMILES for 1-(3-bromophenyl)ethane-1,2-diol is OCC(O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)ethane-1,2-diol?
The InChIKey is RPYUQIBEBQYKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,10-11H,5H2.
What are the key properties of 1-(3-bromophenyl)ethane-1,2-diol?
1-(3-bromophenyl)ethane-1,2-diol has a molecular weight of 217.06 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)ethane-1,2-diol is sourced from PubChem (CID 20785310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).