2-(3-bromo-4-methylphenoxy)propanoic acid

C10H11BrO3 — CID 131031677

IUPAC2-(3-bromo-4-methylphenoxy)propanoic acid
SMILESCc1ccc(OC(C)C(=O)O)cc1Br
InChIInChI=1S/C10H11BrO3/c1-6-3-4-8(5-9(6)11)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChIKeyTUJHLFZKJRMHCL-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.61
Rot. Bonds3

About 2-(3-bromo-4-methylphenoxy)propanoic acid

2-(3-bromo-4-methylphenoxy)propanoic acid (PubChem CID 131031677) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenoxy)propanoic acid
PubChem CID131031677
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name2-(3-bromo-4-methylphenoxy)propanoic acid
SMILESCc1ccc(OC(C)C(=O)O)cc1Br
InChIInChI=1S/C10H11BrO3/c1-6-3-4-8(5-9(6)11)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)
InChIKeyTUJHLFZKJRMHCL-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

p-Methylphenoxyacetic acid
CID 70329
2-(3-Methylphenoxy)propanoic acid
CID 212845
(3-Bromophenoxy)acetic acid
CID 702285
2-(2-Methylphenoxy)propanoic acid
CID 165592
2-Methyl-2-(p-tolyloxy)propanoic acid
CID 168111
2-(4-Propylphenoxy)acetic acid
CID 348580
(4-Ethylphenoxy)acetic acid
CID 90499
(2-Bromo-4-methylphenoxy)acetic acid
CID 334083
2-(4-Methylphenoxy)propanoic acid
CID 3643626
2-(4-Bromo-2-methylphenoxy)acetic acid
CID 248359
2-(3-Bromophenoxy)propanoic acid
CID 608101
2-[5-Bromo-2-ethoxy-4-(hydroxymethyl)phenoxy]acetic acid
CID 894165

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenoxy)propanoic acid?
The IUPAC name of 2-(3-bromo-4-methylphenoxy)propanoic acid (CID 131031677) is 2-(3-bromo-4-methylphenoxy)propanoic acid.
What is the SMILES notation for 2-(3-bromo-4-methylphenoxy)propanoic acid?
The canonical SMILES for 2-(3-bromo-4-methylphenoxy)propanoic acid is Cc1ccc(OC(C)C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenoxy)propanoic acid?
The InChIKey is TUJHLFZKJRMHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6-3-4-8(5-9(6)11)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13).
What are the key properties of 2-(3-bromo-4-methylphenoxy)propanoic acid?
2-(3-bromo-4-methylphenoxy)propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenoxy)propanoic acid is sourced from PubChem (CID 131031677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).