(4-bromo-2-chlorophenyl) 4-methylbenzoate

C14H10BrClO2 — CID 833480

IUPAC(4-bromo-2-chlorophenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H10BrClO2/c1-9-2-4-10(5-3-9)14(17)18-13-7-6-11(15)8-12(13)16/h2-8H,1H3
InChIKeyBOUSVOHYLHAZHF-UHFFFAOYSA-N
MW325.59 g/mol
LogP4.63
Rot. Bonds2

About (4-bromo-2-chlorophenyl) 4-methylbenzoate

(4-bromo-2-chlorophenyl) 4-methylbenzoate (PubChem CID 833480) has the molecular formula C14H10BrClO2 and a molecular weight of 325.59 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 4-methylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 4-methylbenzoate
PubChem CID833480
Molecular FormulaC14H10BrClO2
Molecular Weight325.59 g/mol
Exact Mass323.96
IUPAC Name(4-bromo-2-chlorophenyl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H10BrClO2/c1-9-2-4-10(5-3-9)14(17)18-13-7-6-11(15)8-12(13)16/h2-8H,1H3
InChIKeyBOUSVOHYLHAZHF-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.59
LogP ≤ 54.63
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

(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458
(4-bromo-2-chlorophenyl) 3-iodobenzoate
CID 4994901
(4-bromo-2-chlorophenyl) 4-(difluoromethoxy)-3-methoxybenzoate
CID 7934887
(2-chlorophenyl) 4-bromobenzoate
CID 530842
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(4-bromobenzoyl) 4-methylbenzenecarboperoxoate
CID 163445430
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(4-chloro-2-formylphenyl) 4-methylbenzoate
CID 4766937
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
CID 17188150
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 4-methylbenzoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 4-methylbenzoate (CID 833480) is (4-bromo-2-chlorophenyl) 4-methylbenzoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 4-methylbenzoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 4-methylbenzoate?
The InChIKey is BOUSVOHYLHAZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClO2/c1-9-2-4-10(5-3-9)14(17)18-13-7-6-11(15)8-12(13)16/h2-8H,1H3.
What are the key properties of (4-bromo-2-chlorophenyl) 4-methylbenzoate?
(4-bromo-2-chlorophenyl) 4-methylbenzoate has a molecular weight of 325.59 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 4-methylbenzoate is sourced from PubChem (CID 833480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).