(3-bromophenyl)methyl acetate

C9H9BrO2 — CID 12858554

IUPAC(3-bromophenyl)methyl acetate
SMILESCC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C9H9BrO2/c1-7(11)12-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3
InChIKeyLKRBJGQCGJSSSX-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.51
Rot. Bonds2

About (3-bromophenyl)methyl acetate

(3-bromophenyl)methyl acetate (PubChem CID 12858554) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is (3-bromophenyl)methyl acetate.

Molecular Properties

Compound Name(3-bromophenyl)methyl acetate
PubChem CID12858554
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name(3-bromophenyl)methyl acetate
SMILESCC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C9H9BrO2/c1-7(11)12-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3
InChIKeyLKRBJGQCGJSSSX-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl acetate?
The IUPAC name of (3-bromophenyl)methyl acetate (CID 12858554) is (3-bromophenyl)methyl acetate.
What is the SMILES notation for (3-bromophenyl)methyl acetate?
The canonical SMILES for (3-bromophenyl)methyl acetate is CC(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl acetate?
The InChIKey is LKRBJGQCGJSSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-7(11)12-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3.
What are the key properties of (3-bromophenyl)methyl acetate?
(3-bromophenyl)methyl acetate has a molecular weight of 229.07 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl acetate is sourced from PubChem (CID 12858554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).