2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid

C9H7BrCl2O2 — CID 171020640

IUPAC2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
SMILESO=C(O)Cc1cc(CBr)c(Cl)cc1Cl
InChIInChI=1S/C9H7BrCl2O2/c10-4-6-1-5(2-9(13)14)7(11)3-8(6)12/h1,3H,2,4H2,(H,13,14)
InChIKeyVVEXVPNJAUQDGQ-UHFFFAOYSA-N
MW297.96 g/mol
LogP3.52
Rot. Bonds3

About 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid

2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid (PubChem CID 171020640) has the molecular formula C9H7BrCl2O2 and a molecular weight of 297.96 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
PubChem CID171020640
Molecular FormulaC9H7BrCl2O2
Molecular Weight297.96 g/mol
Exact Mass295.90
IUPAC Name2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid
SMILESO=C(O)Cc1cc(CBr)c(Cl)cc1Cl
InChIInChI=1S/C9H7BrCl2O2/c10-4-6-1-5(2-9(13)14)7(11)3-8(6)12/h1,3H,2,4H2,(H,13,14)
InChIKeyVVEXVPNJAUQDGQ-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.96
LogP ≤ 53.52
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

2-(4-bromo-2-chloro-5-methylphenyl)acetic acid
CID 121417177
5-(bromomethyl)-4-chloro-2-cyanobenzoic acid
CID 130868493
2-[5-(bromomethyl)-3-chloro-2-fluorophenyl]acetic acid
CID 171019054
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
2-(2,5-dichloro-4-methoxyphenyl)acetic acid
CID 5202225
2-[3-bromo-5-(bromomethyl)-4-hydroxyphenyl]acetic acid
CID 166841013
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
2-(3,5-dichloro-2-hydroxyphenyl)acetic acid
CID 70463293
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
2-(3-amino-5-bromo-4-chlorophenyl)acetic acid
CID 131299171

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid?
The IUPAC name of 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid (CID 171020640) is 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid.
What is the SMILES notation for 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid?
The canonical SMILES for 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid is O=C(O)Cc1cc(CBr)c(Cl)cc1Cl.
What is the InChIKey of 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid?
The InChIKey is VVEXVPNJAUQDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2O2/c10-4-6-1-5(2-9(13)14)7(11)3-8(6)12/h1,3H,2,4H2,(H,13,14).
What are the key properties of 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid?
2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid has a molecular weight of 297.96 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-2,4-dichlorophenyl]acetic acid is sourced from PubChem (CID 171020640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).