phenyl 4-bromobenzoate

C13H9BrO2 — CID 530840

IUPACphenyl 4-bromobenzoate
SMILESO=C(Oc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyGKOPHSXEQSIHQE-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.67
Rot. Bonds2

About phenyl 4-bromobenzoate

phenyl 4-bromobenzoate (PubChem CID 530840) has the molecular formula C13H9BrO2 and a molecular weight of 277.12 g/mol. Its IUPAC name is phenyl 4-bromobenzoate.

Molecular Properties

Compound Namephenyl 4-bromobenzoate
PubChem CID530840
Molecular FormulaC13H9BrO2
Molecular Weight277.12 g/mol
Exact Mass275.98
IUPAC Namephenyl 4-bromobenzoate
SMILESO=C(Oc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C13H9BrO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChIKeyGKOPHSXEQSIHQE-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromobenzoate?
The IUPAC name of phenyl 4-bromobenzoate (CID 530840) is phenyl 4-bromobenzoate.
What is the SMILES notation for phenyl 4-bromobenzoate?
The canonical SMILES for phenyl 4-bromobenzoate is O=C(Oc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of phenyl 4-bromobenzoate?
The InChIKey is GKOPHSXEQSIHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H.
What are the key properties of phenyl 4-bromobenzoate?
phenyl 4-bromobenzoate has a molecular weight of 277.12 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromobenzoate is sourced from PubChem (CID 530840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).