2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid

C9H8Br2O3 — CID 118990978

IUPAC2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(CBr)cc1Br
InChIInChI=1S/C9H8Br2O3/c10-4-5-1-2-6(7(11)3-5)8(12)9(13)14/h1-3,8,12H,4H2,(H,13,14)
InChIKeyBBSRQWUTOHFNMY-UHFFFAOYSA-N
MW323.97 g/mol
LogP2.46
Rot. Bonds3

About 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid

2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid (PubChem CID 118990978) has the molecular formula C9H8Br2O3 and a molecular weight of 323.97 g/mol. Its IUPAC name is 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
PubChem CID118990978
Molecular FormulaC9H8Br2O3
Molecular Weight323.97 g/mol
Exact Mass321.88
IUPAC Name2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1ccc(CBr)cc1Br
InChIInChI=1S/C9H8Br2O3/c10-4-5-1-2-6(7(11)3-5)8(12)9(13)14/h1-3,8,12H,4H2,(H,13,14)
InChIKeyBBSRQWUTOHFNMY-UHFFFAOYSA-N
XLogP2.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.97
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(bromomethyl)-2-propanoylphenyl]-2-hydroxyacetic acid
CID 134656297
2-hydroxy-2-(2,4,5-tribromophenyl)acetic acid
CID 119006562
2-[5-(bromomethyl)-2-(2-cyanoethyl)phenyl]-2-hydroxyacetic acid
CID 135740690
2-(2,5-dibromo-4-methylphenyl)-2-hydroxyacetic acid
CID 171003131
2-[2-bromo-4-(hydroxymethyl)phenyl]propanoic acid
CID 84806104
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
2-(4-bromo-2,3-difluorophenyl)-2-hydroxyacetic acid
CID 117420924
(2S)-2-(4-bromonaphthalen-1-yl)-2-hydroxyacetic acid
CID 131510376
(2R)-2-(4-bromonaphthalen-1-yl)-2-hydroxyacetic acid
CID 131393166

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid (CID 118990978) is 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid is O=C(O)C(O)c1ccc(CBr)cc1Br.
What is the InChIKey of 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is BBSRQWUTOHFNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O3/c10-4-5-1-2-6(7(11)3-5)8(12)9(13)14/h1-3,8,12H,4H2,(H,13,14).
What are the key properties of 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid?
2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 323.97 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(bromomethyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 118990978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).