(3-bromophenyl)methyl benzoate

C14H11BrO2 — CID 44587012

IUPAC(3-bromophenyl)methyl benzoate
SMILESO=C(OCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H11BrO2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyWXYMOFXETVOVOQ-UHFFFAOYSA-N
MW291.14 g/mol
LogP3.81
Rot. Bonds3

About (3-bromophenyl)methyl benzoate

(3-bromophenyl)methyl benzoate (PubChem CID 44587012) has the molecular formula C14H11BrO2 and a molecular weight of 291.14 g/mol. Its IUPAC name is (3-bromophenyl)methyl benzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl benzoate
PubChem CID44587012
Molecular FormulaC14H11BrO2
Molecular Weight291.14 g/mol
Exact Mass289.99
IUPAC Name(3-bromophenyl)methyl benzoate
SMILESO=C(OCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H11BrO2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2
InChIKeyWXYMOFXETVOVOQ-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl Benzoate
CID 2345
Butyl Benzoate
CID 8698
Propyl Benzoate
CID 16846
Phenethyl Benzoate
CID 7194
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Di-O-benzoyldiethylene glycol
CID 8437
Cinnamyl benzoate
CID 5705112
Triethylene glycol dibenzoate
CID 67123
Benzoic anhydride
CID 7167
Ethylene dibenzoate
CID 66750
Allyl benzoate
CID 11406

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl benzoate?
The IUPAC name of (3-bromophenyl)methyl benzoate (CID 44587012) is (3-bromophenyl)methyl benzoate.
What is the SMILES notation for (3-bromophenyl)methyl benzoate?
The canonical SMILES for (3-bromophenyl)methyl benzoate is O=C(OCc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of (3-bromophenyl)methyl benzoate?
The InChIKey is WXYMOFXETVOVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO2/c15-13-8-4-5-11(9-13)10-17-14(16)12-6-2-1-3-7-12/h1-9H,10H2.
What are the key properties of (3-bromophenyl)methyl benzoate?
(3-bromophenyl)methyl benzoate has a molecular weight of 291.14 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl benzoate is sourced from PubChem (CID 44587012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).