[2-(bromomethyl)phenyl]methyl acetate

C10H11BrO2 — CID 14921817

IUPAC[2-(bromomethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1CBr
InChIInChI=1S/C10H11BrO2/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-5H,6-7H2,1H3
InChIKeyZCISUGKJCFZMHC-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.64
Rot. Bonds3

About [2-(bromomethyl)phenyl]methyl acetate

[2-(bromomethyl)phenyl]methyl acetate (PubChem CID 14921817) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is [2-(bromomethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(bromomethyl)phenyl]methyl acetate
PubChem CID14921817
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name[2-(bromomethyl)phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1CBr
InChIInChI=1S/C10H11BrO2/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-5H,6-7H2,1H3
InChIKeyZCISUGKJCFZMHC-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(bromomethyl)phenyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-propylphenyl)methyl acetate
CID 18363688
(2-sulfanylphenyl)methyl acetate
CID 118370744
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
CID 170949242
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
2-(acetyloxymethyl)benzenesulfonic acid
CID 154193734
[2-(acetyloxymethyl)phenyl]methyl 2-methylpropanoate;ethane;[3-(2-methylpropanoyloxymethyl)phenyl]methyl 2-methylbutanoate
CID 162736962
[2-[acetyl(methyl)amino]phenyl]methyl acetate
CID 13244169
benzyl acetate
CID 8785
[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 15535714
[2-(3-oxobutanoyloxymethyl)phenyl]methyl 3-oxobutanoate
CID 70128159

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)phenyl]methyl acetate?
The IUPAC name of [2-(bromomethyl)phenyl]methyl acetate (CID 14921817) is [2-(bromomethyl)phenyl]methyl acetate.
What is the SMILES notation for [2-(bromomethyl)phenyl]methyl acetate?
The canonical SMILES for [2-(bromomethyl)phenyl]methyl acetate is CC(=O)OCc1ccccc1CBr.
What is the InChIKey of [2-(bromomethyl)phenyl]methyl acetate?
The InChIKey is ZCISUGKJCFZMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-5H,6-7H2,1H3.
What are the key properties of [2-(bromomethyl)phenyl]methyl acetate?
[2-(bromomethyl)phenyl]methyl acetate has a molecular weight of 243.10 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)phenyl]methyl acetate is sourced from PubChem (CID 14921817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).