ethyl 2-(bromomethyl)benzoate

C10H11BrO2 — CID 11032082

IUPACethyl 2-(bromomethyl)benzoate
SMILESCCOC(=O)c1ccccc1CBr
InChIInChI=1S/C10H11BrO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3
InChIKeyRDEWTAHSEKSPPT-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.76
Rot. Bonds3

About ethyl 2-(bromomethyl)benzoate

ethyl 2-(bromomethyl)benzoate (PubChem CID 11032082) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)benzoate
PubChem CID11032082
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Nameethyl 2-(bromomethyl)benzoate
SMILESCCOC(=O)c1ccccc1CBr
InChIInChI=1S/C10H11BrO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3
InChIKeyRDEWTAHSEKSPPT-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.76
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

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Methyl Benzoate
CID 7150
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
di-N-Octyl Phthalate
CID 8346

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)benzoate?
The IUPAC name of ethyl 2-(bromomethyl)benzoate (CID 11032082) is ethyl 2-(bromomethyl)benzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)benzoate?
The canonical SMILES for ethyl 2-(bromomethyl)benzoate is CCOC(=O)c1ccccc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)benzoate?
The InChIKey is RDEWTAHSEKSPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-2-13-10(12)9-6-4-3-5-8(9)7-11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)benzoate?
ethyl 2-(bromomethyl)benzoate has a molecular weight of 243.10 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)benzoate is sourced from PubChem (CID 11032082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).