2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid

C9H9BrO4 — CID 894151

IUPAC2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1CO
InChIInChI=1S/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)
InChIKeyQMNTWAAGYOSTJK-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.40
Rot. Bonds4

About 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid

2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid (PubChem CID 894151) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
PubChem CID894151
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Br)cc1CO
InChIInChI=1S/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)
InChIKeyQMNTWAAGYOSTJK-UHFFFAOYSA-N
XLogP1.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-(nitrosomethyl)phenoxy]acetic acid
CID 91896517
[5-bromo-2-(2-chloroprop-2-enoxy)phenyl]methanol
CID 28981464
3-[4-bromo-2-(hydroxymethyl)phenoxy]propanamide
CID 43152589
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-(2-phenylphenyl)acetamide
CID 7701761
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 7701603
2-[4-bromo-2-(hydroxymethyl)phenoxy]-N-butan-2-ylacetamide
CID 43083056
[4-bromo-2-(hydroxymethyl)phenyl] acetate
CID 130978609
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
2-(4-bromo-2-ethynylphenoxy)acetic acid
CID 138686811
1-(4-bromo-2-ethylphenoxy)propan-2-one
CID 58963157

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid (CID 894151) is 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid is O=C(O)COc1ccc(Br)cc1CO.
What is the InChIKey of 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid?
The InChIKey is QMNTWAAGYOSTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13).
What are the key properties of 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid?
2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid has a molecular weight of 261.07 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(hydroxymethyl)phenoxy]acetic acid is sourced from PubChem (CID 894151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).