2-(5-bromo-2-methylphenyl)-2-chloroacetic acid

C9H8BrClO2 — CID 83554540

IUPAC2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
SMILESCc1ccc(Br)cc1C(Cl)C(=O)O
InChIInChI=1S/C9H8BrClO2/c1-5-2-3-6(10)4-7(5)8(11)9(12)13/h2-4,8H,1H3,(H,12,13)
InChIKeyCBGRBOVGTGHTHV-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.12
Rot. Bonds2

About 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid

2-(5-bromo-2-methylphenyl)-2-chloroacetic acid (PubChem CID 83554540) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
PubChem CID83554540
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name2-(5-bromo-2-methylphenyl)-2-chloroacetic acid
SMILESCc1ccc(Br)cc1C(Cl)C(=O)O
InChIInChI=1S/C9H8BrClO2/c1-5-2-3-6(10)4-7(5)8(11)9(12)13/h2-4,8H,1H3,(H,12,13)
InChIKeyCBGRBOVGTGHTHV-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.52
LogP ≤ 53.12
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

3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656245
[1-(5-bromo-2-methylphenyl)-2,2-dimethylpropyl]carbamic acid
CID 68628751
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938329
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
2-chloro-2-(2,5-dimethylphenyl)acetyl chloride
CID 150440716
4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
CID 116953935
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid (CID 83554540) is 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid is Cc1ccc(Br)cc1C(Cl)C(=O)O.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid?
The InChIKey is CBGRBOVGTGHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-5-2-3-6(10)4-7(5)8(11)9(12)13/h2-4,8H,1H3,(H,12,13).
What are the key properties of 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid?
2-(5-bromo-2-methylphenyl)-2-chloroacetic acid has a molecular weight of 263.52 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-2-chloroacetic acid is sourced from PubChem (CID 83554540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).