3-(bromomethyl)-4-chloro-5-methoxybenzoic acid

C9H8BrClO3 — CID 90419079

IUPAC3-(bromomethyl)-4-chloro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CBr)c1Cl
InChIInChI=1S/C9H8BrClO3/c1-14-7-3-5(9(12)13)2-6(4-10)8(7)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyFXFXDYOTRITQFE-UHFFFAOYSA-N
MW279.52 g/mol
LogP2.94
Rot. Bonds3

About 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid

3-(bromomethyl)-4-chloro-5-methoxybenzoic acid (PubChem CID 90419079) has the molecular formula C9H8BrClO3 and a molecular weight of 279.52 g/mol. Its IUPAC name is 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(bromomethyl)-4-chloro-5-methoxybenzoic acid
PubChem CID90419079
Molecular FormulaC9H8BrClO3
Molecular Weight279.52 g/mol
Exact Mass277.93
IUPAC Name3-(bromomethyl)-4-chloro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(CBr)c1Cl
InChIInChI=1S/C9H8BrClO3/c1-14-7-3-5(9(12)13)2-6(4-10)8(7)11/h2-3H,4H2,1H3,(H,12,13)
InChIKeyFXFXDYOTRITQFE-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)-5-fluoro-4-methoxybenzoic acid
CID 171024750
2-(bromomethyl)-5-chloro-4-methoxybenzoic acid
CID 171020349
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
CID 171020706
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
2-(2,5-dichloro-3-methoxyphenyl)acetic acid
CID 54236856
3-(2,2-dimethylpropyl)-4-hydroxy-5-methoxybenzoic acid
CID 163051387
3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
3,4-dibromo-5-methoxybenzoic acid
CID 171002426
3-(cyanomethyl)-4,5-dimethoxybenzoic acid
CID 117315228
4-cyano-3-ethyl-5-methoxybenzoic acid
CID 131475203

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid?
The IUPAC name of 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid (CID 90419079) is 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid.
What is the SMILES notation for 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid?
The canonical SMILES for 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(CBr)c1Cl.
What is the InChIKey of 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid?
The InChIKey is FXFXDYOTRITQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO3/c1-14-7-3-5(9(12)13)2-6(4-10)8(7)11/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid?
3-(bromomethyl)-4-chloro-5-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 3-(bromomethyl)-4-chloro-5-methoxybenzoic acid is sourced from PubChem (CID 90419079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).