chlorobenzene;methyl 2-bromoacetate

C9H10BrClO2 — CID 87617640

IUPACchlorobenzene;methyl 2-bromoacetate
SMILESCOC(=O)CBr.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C3H5BrO2/c7-6-4-2-1-3-5-6;1-6-3(5)2-4/h1-5H;2H2,1H3
InChIKeyVVPHYTYNQULIRH-UHFFFAOYSA-N
MW265.53 g/mol
LogP2.89
Rot. Bonds1

About chlorobenzene;methyl 2-bromoacetate

chlorobenzene;methyl 2-bromoacetate (PubChem CID 87617640) has the molecular formula C9H10BrClO2 and a molecular weight of 265.53 g/mol. Its IUPAC name is chlorobenzene;methyl 2-bromoacetate.

Molecular Properties

Compound Namechlorobenzene;methyl 2-bromoacetate
PubChem CID87617640
Molecular FormulaC9H10BrClO2
Molecular Weight265.53 g/mol
Exact Mass263.96
IUPAC Namechlorobenzene;methyl 2-bromoacetate
SMILESCOC(=O)CBr.Clc1ccccc1
InChIInChI=1S/C6H5Cl.C3H5BrO2/c7-6-4-2-1-3-5-6;1-6-3(5)2-4/h1-5H;2H2,1H3
InChIKeyVVPHYTYNQULIRH-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;methyl 2-bromoacetate?
The IUPAC name of chlorobenzene;methyl 2-bromoacetate (CID 87617640) is chlorobenzene;methyl 2-bromoacetate.
What is the SMILES notation for chlorobenzene;methyl 2-bromoacetate?
The canonical SMILES for chlorobenzene;methyl 2-bromoacetate is COC(=O)CBr.Clc1ccccc1.
What is the InChIKey of chlorobenzene;methyl 2-bromoacetate?
The InChIKey is VVPHYTYNQULIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl.C3H5BrO2/c7-6-4-2-1-3-5-6;1-6-3(5)2-4/h1-5H;2H2,1H3.
What are the key properties of chlorobenzene;methyl 2-bromoacetate?
chlorobenzene;methyl 2-bromoacetate has a molecular weight of 265.53 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;methyl 2-bromoacetate is sourced from PubChem (CID 87617640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).