methyl 4-(bromomethyl)-2-chlorobenzoate

C9H8BrClO2 — CID 22072833

IUPACmethyl 4-(bromomethyl)-2-chlorobenzoate
SMILESCOC(=O)c1ccc(CBr)cc1Cl
InChIInChI=1S/C9H8BrClO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
InChIKeyLGEMXFQDNNYNGQ-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-(bromomethyl)-2-chlorobenzoate

methyl 4-(bromomethyl)-2-chlorobenzoate (PubChem CID 22072833) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is methyl 4-(bromomethyl)-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-(bromomethyl)-2-chlorobenzoate
PubChem CID22072833
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Namemethyl 4-(bromomethyl)-2-chlorobenzoate
SMILESCOC(=O)c1ccc(CBr)cc1Cl
InChIInChI=1S/C9H8BrClO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
InChIKeyLGEMXFQDNNYNGQ-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 2-chloro-4-[3-(dimethylamino)propyl]benzoate
CID 70061712
methyl 2-chloro-4-[3-(dimethylamino)prop-2-enyl]benzoate
CID 54501341
[4-(bromomethyl)-2-chlorophenyl]-(2,4-dichlorophenyl)methanone
CID 15065209
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
methyl 2-chloro-4-(hydrazinecarbonyl)benzoate
CID 67050317

Frequently Asked Questions

What is the IUPAC name of methyl 4-(bromomethyl)-2-chlorobenzoate?
The IUPAC name of methyl 4-(bromomethyl)-2-chlorobenzoate (CID 22072833) is methyl 4-(bromomethyl)-2-chlorobenzoate.
What is the SMILES notation for methyl 4-(bromomethyl)-2-chlorobenzoate?
The canonical SMILES for methyl 4-(bromomethyl)-2-chlorobenzoate is COC(=O)c1ccc(CBr)cc1Cl.
What is the InChIKey of methyl 4-(bromomethyl)-2-chlorobenzoate?
The InChIKey is LGEMXFQDNNYNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3.
What are the key properties of methyl 4-(bromomethyl)-2-chlorobenzoate?
methyl 4-(bromomethyl)-2-chlorobenzoate has a molecular weight of 263.52 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(bromomethyl)-2-chlorobenzoate is sourced from PubChem (CID 22072833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).