(2-chlorophenyl) 4-bromobenzoate

C13H8BrClO2 — CID 530842

IUPAC(2-chlorophenyl) 4-bromobenzoate
SMILESO=C(Oc1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrClO2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H
InChIKeyNIFUYNDYIWECMX-UHFFFAOYSA-N
MW311.56 g/mol
LogP4.32
Rot. Bonds2

About (2-chlorophenyl) 4-bromobenzoate

(2-chlorophenyl) 4-bromobenzoate (PubChem CID 530842) has the molecular formula C13H8BrClO2 and a molecular weight of 311.56 g/mol. Its IUPAC name is (2-chlorophenyl) 4-bromobenzoate.

Molecular Properties

Compound Name(2-chlorophenyl) 4-bromobenzoate
PubChem CID530842
Molecular FormulaC13H8BrClO2
Molecular Weight311.56 g/mol
Exact Mass309.94
IUPAC Name(2-chlorophenyl) 4-bromobenzoate
SMILESO=C(Oc1ccccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrClO2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H
InChIKeyNIFUYNDYIWECMX-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 91716480
(2-chlorophenyl) 4-ethylbenzoate
CID 583746
(2-iodophenyl) 4-bromobenzoate
CID 11211820
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
(2-chlorophenyl) 4-(2-phenylpropan-2-yl)benzoate
CID 22994708
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675
(4-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
(4-aminophenyl) 4-[4-(2-chlorophenoxy)carbonylphenyl]benzoate
CID 68529693
(2-chlorophenyl) 1,3-benzothiazole-6-carboxylate
CID 18075207
bis(2-chlorophenyl) 2-phenylbenzene-1,4-dicarboxylate
CID 70542824
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 4-bromobenzoate?
The IUPAC name of (2-chlorophenyl) 4-bromobenzoate (CID 530842) is (2-chlorophenyl) 4-bromobenzoate.
What is the SMILES notation for (2-chlorophenyl) 4-bromobenzoate?
The canonical SMILES for (2-chlorophenyl) 4-bromobenzoate is O=C(Oc1ccccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of (2-chlorophenyl) 4-bromobenzoate?
The InChIKey is NIFUYNDYIWECMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClO2/c14-10-7-5-9(6-8-10)13(16)17-12-4-2-1-3-11(12)15/h1-8H.
What are the key properties of (2-chlorophenyl) 4-bromobenzoate?
(2-chlorophenyl) 4-bromobenzoate has a molecular weight of 311.56 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 4-bromobenzoate is sourced from PubChem (CID 530842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).