(3,4-dichlorophenyl)methyl 2-bromobenzoate

C14H9BrCl2O2 — CID 4771233

IUPAC(3,4-dichlorophenyl)methyl 2-bromobenzoate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1ccccc1Br
InChIInChI=1S/C14H9BrCl2O2/c15-11-4-2-1-3-10(11)14(18)19-8-9-5-6-12(16)13(17)7-9/h1-7H,8H2
InChIKeyFOAQQQXSMHXFKY-UHFFFAOYSA-N
MW360.03 g/mol
LogP5.11
Rot. Bonds3

About (3,4-dichlorophenyl)methyl 2-bromobenzoate

(3,4-dichlorophenyl)methyl 2-bromobenzoate (PubChem CID 4771233) has the molecular formula C14H9BrCl2O2 and a molecular weight of 360.03 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 2-bromobenzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 2-bromobenzoate
PubChem CID4771233
Molecular FormulaC14H9BrCl2O2
Molecular Weight360.03 g/mol
Exact Mass357.92
IUPAC Name(3,4-dichlorophenyl)methyl 2-bromobenzoate
SMILESO=C(OCc1ccc(Cl)c(Cl)c1)c1ccccc1Br
InChIInChI=1S/C14H9BrCl2O2/c15-11-4-2-1-3-10(11)14(18)19-8-9-5-6-12(16)13(17)7-9/h1-7H,8H2
InChIKeyFOAQQQXSMHXFKY-UHFFFAOYSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.03
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
(3,4-dichlorophenyl)methyl 2-iodobenzoate
CID 9291865
(3,4-dichlorophenyl)methyl 2,6-dichlorobenzoate
CID 2445979
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
benzyl 6-bromo-4-chloropyridine-3-carboxylate
CID 155342380
(3,4-dichlorophenyl)methyl 1H-pyrrole-2-carboxylate
CID 7997154
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 2-bromobenzoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 2-bromobenzoate (CID 4771233) is (3,4-dichlorophenyl)methyl 2-bromobenzoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 2-bromobenzoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 2-bromobenzoate is O=C(OCc1ccc(Cl)c(Cl)c1)c1ccccc1Br.
What is the InChIKey of (3,4-dichlorophenyl)methyl 2-bromobenzoate?
The InChIKey is FOAQQQXSMHXFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2O2/c15-11-4-2-1-3-10(11)14(18)19-8-9-5-6-12(16)13(17)7-9/h1-7H,8H2.
What are the key properties of (3,4-dichlorophenyl)methyl 2-bromobenzoate?
(3,4-dichlorophenyl)methyl 2-bromobenzoate has a molecular weight of 360.03 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 2-bromobenzoate is sourced from PubChem (CID 4771233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).