2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid

C15H13BrO2 — CID 68554769

IUPAC2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1-c1ccccc1CBr
InChIInChI=1S/C15H13BrO2/c1-10-5-4-8-13(15(17)18)14(10)12-7-3-2-6-11(12)9-16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyINAWLDZDGBJXJW-UHFFFAOYSA-N
MW305.17 g/mol
LogP4.26
Rot. Bonds3

About 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid

2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid (PubChem CID 68554769) has the molecular formula C15H13BrO2 and a molecular weight of 305.17 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
PubChem CID68554769
Molecular FormulaC15H13BrO2
Molecular Weight305.17 g/mol
Exact Mass304.01
IUPAC Name2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1-c1ccccc1CBr
InChIInChI=1S/C15H13BrO2/c1-10-5-4-8-13(15(17)18)14(10)12-7-3-2-6-11(12)9-16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyINAWLDZDGBJXJW-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-3-methyl-2-(2-methylphenyl)benzene
CID 152616101
2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 150061751
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
2-[2-(2,6-dimethylphenyl)phenyl]acetaldehyde
CID 87769884
2-(bromomethyl)-3-ethylbenzoic acid
CID 66619635
3-(bromomethyl)-2-methylbenzoate
CID 20520736

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid?
The IUPAC name of 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid (CID 68554769) is 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1-c1ccccc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid?
The InChIKey is INAWLDZDGBJXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO2/c1-10-5-4-8-13(15(17)18)14(10)12-7-3-2-6-11(12)9-16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid?
2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid has a molecular weight of 305.17 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 68554769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).