6-(bromomethyl)-2-chloro-3-methoxybenzoic acid

C9H8BrClO3 — CID 171020706

IUPAC6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
SMILESCOc1ccc(CBr)c(C(=O)O)c1Cl
InChIInChI=1S/C9H8BrClO3/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyBJEPJUJXJGOXBR-UHFFFAOYSA-N
MW279.52 g/mol
LogP2.94
Rot. Bonds3

About 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid

6-(bromomethyl)-2-chloro-3-methoxybenzoic acid (PubChem CID 171020706) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid.

Molecular Properties

Compound Name6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
PubChem CID171020706
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Name6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
SMILESCOc1ccc(CBr)c(C(=O)O)c1Cl
InChIInChI=1S/C9H8BrClO3/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKeyBJEPJUJXJGOXBR-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-chloro-5-methoxybenzoic acid
CID 90419079
3-(bromomethyl)-2,6-dichlorobenzoic acid
CID 171020155
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
6-ethyl-2-hydroxy-3-methoxybenzoic acid
CID 84666719
(2,3-dichloro-4-methoxyphenyl)methylcarbamic acid
CID 115170906
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 171368036
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
1-(6-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022433
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
2-fluoro-6-methoxy-3-(methoxymethyl)benzoic acid
CID 117305010
2-[(3-chloro-2,4-dimethoxyphenyl)methyl]benzoic acid
CID 157259421

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid?
The IUPAC name of 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid (CID 171020706) is 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid.
What is the SMILES notation for 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid?
The canonical SMILES for 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid is COc1ccc(CBr)c(C(=O)O)c1Cl.
What is the InChIKey of 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid?
The InChIKey is BJEPJUJXJGOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-14-6-3-2-5(4-10)7(8(6)11)9(12)13/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid?
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid has a molecular weight of 279.52 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-chloro-3-methoxybenzoic acid is sourced from PubChem (CID 171020706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).