[4-bromo-2-(hydroxymethyl)phenyl] acetate

C9H9BrO3 — CID 130978609

IUPAC[4-bromo-2-(hydroxymethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1CO
InChIInChI=1S/C9H9BrO3/c1-6(12)13-9-3-2-8(10)4-7(9)5-11/h2-4,11H,5H2,1H3
InChIKeyFGEDYCMGNQWALE-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.87
Rot. Bonds2

About [4-bromo-2-(hydroxymethyl)phenyl] acetate

[4-bromo-2-(hydroxymethyl)phenyl] acetate (PubChem CID 130978609) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is [4-bromo-2-(hydroxymethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-bromo-2-(hydroxymethyl)phenyl] acetate
PubChem CID130978609
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name[4-bromo-2-(hydroxymethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(Br)cc1CO
InChIInChI=1S/C9H9BrO3/c1-6(12)13-9-3-2-8(10)4-7(9)5-11/h2-4,11H,5H2,1H3
InChIKeyFGEDYCMGNQWALE-UHFFFAOYSA-N
XLogP1.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
CID 894151
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
3-[4-bromo-2-(hydroxymethyl)phenoxy]propanamide
CID 43152589
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-methoxyethyl)propanamide
CID 43088984
[4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]phenyl]methanol
CID 112630832
[5-bromo-2-(3-bromophenoxy)phenyl]methanol
CID 114061472
1-(4-bromo-2-ethylphenoxy)propan-2-one
CID 58963157
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
CID 43083056
[5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]methanol
CID 64735922

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(hydroxymethyl)phenyl] acetate?
The IUPAC name of [4-bromo-2-(hydroxymethyl)phenyl] acetate (CID 130978609) is [4-bromo-2-(hydroxymethyl)phenyl] acetate.
What is the SMILES notation for [4-bromo-2-(hydroxymethyl)phenyl] acetate?
The canonical SMILES for [4-bromo-2-(hydroxymethyl)phenyl] acetate is CC(=O)Oc1ccc(Br)cc1CO.
What is the InChIKey of [4-bromo-2-(hydroxymethyl)phenyl] acetate?
The InChIKey is FGEDYCMGNQWALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-6(12)13-9-3-2-8(10)4-7(9)5-11/h2-4,11H,5H2,1H3.
What are the key properties of [4-bromo-2-(hydroxymethyl)phenyl] acetate?
[4-bromo-2-(hydroxymethyl)phenyl] acetate has a molecular weight of 245.07 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(hydroxymethyl)phenyl] acetate is sourced from PubChem (CID 130978609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).