2-(3-bromo-5-chloro-4-methylphenyl)acetic acid

C9H8BrClO2 — CID 171005978

IUPAC2-(3-bromo-5-chloro-4-methylphenyl)acetic acid
SMILESCc1c(Cl)cc(CC(=O)O)cc1Br
InChIInChI=1S/C9H8BrClO2/c1-5-7(10)2-6(3-8(5)11)4-9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyVWOBRNNPSVVRJX-UHFFFAOYSA-N
MW263.52 g/mol
LogP3.04
Rot. Bonds2

About 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid

2-(3-bromo-5-chloro-4-methylphenyl)acetic acid (PubChem CID 171005978) has the molecular formula C9H8BrClO2 and a molecular weight of 263.52 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-4-methylphenyl)acetic acid
PubChem CID171005978
Molecular FormulaC9H8BrClO2
Molecular Weight263.52 g/mol
Exact Mass261.94
IUPAC Name2-(3-bromo-5-chloro-4-methylphenyl)acetic acid
SMILESCc1c(Cl)cc(CC(=O)O)cc1Br
InChIInChI=1S/C9H8BrClO2/c1-5-7(10)2-6(3-8(5)11)4-9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyVWOBRNNPSVVRJX-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171
2-(3-amino-4-bromo-5-chlorophenyl)acetic acid
CID 131299172
2-(3-bromo-4-chloro-5-fluorophenyl)acetic acid
CID 83902718
2-(4-bromo-2-chloro-5-methylphenyl)acetic acid
CID 121417177
2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 83901744
2-(4-amino-3-chloro-5-methoxyphenyl)acetic acid
CID 91620100
2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
CID 166841013
methyl 2-(3,5-dichloro-4-methylphenyl)acetate
CID 121228410
2-(3-amino-4,5-dibromophenyl)acetic acid
CID 171033980
3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 84714681
2-(3-bromo-5-chloro-4-methylphenyl)-2-hydroxyacetic acid
CID 171002378
2-(3,5-dimethylphenyl)acetic acid;ethane
CID 143170600

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid?
The IUPAC name of 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid (CID 171005978) is 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid.
What is the SMILES notation for 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid?
The canonical SMILES for 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid is Cc1c(Cl)cc(CC(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid?
The InChIKey is VWOBRNNPSVVRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO2/c1-5-7(10)2-6(3-8(5)11)4-9(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid?
2-(3-bromo-5-chloro-4-methylphenyl)acetic acid has a molecular weight of 263.52 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-4-methylphenyl)acetic acid is sourced from PubChem (CID 171005978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).