2-(chloromethyl)-3,6-dimethylbenzoic acid

C10H11ClO2 — CID 171021941

IUPAC2-(chloromethyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)O)c1CCl
InChIInChI=1S/C10H11ClO2/c1-6-3-4-7(2)9(10(12)13)8(6)5-11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyNPSKNAWKMHMYGK-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.74
Rot. Bonds2

About 2-(chloromethyl)-3,6-dimethylbenzoic acid

2-(chloromethyl)-3,6-dimethylbenzoic acid (PubChem CID 171021941) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-(chloromethyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-3,6-dimethylbenzoic acid
PubChem CID171021941
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name2-(chloromethyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)O)c1CCl
InChIInChI=1S/C10H11ClO2/c1-6-3-4-7(2)9(10(12)13)8(6)5-11/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyNPSKNAWKMHMYGK-UHFFFAOYSA-N
XLogP2.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.74
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

methyl 2-(chloromethyl)-3,6-dimethylbenzoate
CID 171019324
2-ethyl-4-methylbenzene-1,3-dicarboxylic acid
CID 150018271
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-(chloromethyl)-4,5-dimethyl-6-phenylbenzene-1,3-dicarboxylic acid
CID 150971689
3-(hydroxymethyl)-2,6-dimethylbenzoic acid
CID 58543757
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
3-bromo-6-methyl-2-pentadecylbenzoic acid
CID 59154457
2-[2-(bromomethyl)-3-methylphenyl]-4-methylbenzene-1,3-dicarboxylic acid
CID 150061751
2-(4-hydroxybutylcarbamoyl)-3,6-dimethylbenzoic acid
CID 106840416
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
2-chloro-1-(2-chloro-3,6-dimethylphenyl)ethanone
CID 171008689
2-(6-hydroxyhexylcarbamoyl)-3,6-dimethylbenzoic acid
CID 107846487

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(chloromethyl)-3,6-dimethylbenzoic acid (CID 171021941) is 2-(chloromethyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(chloromethyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(chloromethyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)O)c1CCl.
What is the InChIKey of 2-(chloromethyl)-3,6-dimethylbenzoic acid?
The InChIKey is NPSKNAWKMHMYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-6-3-4-7(2)9(10(12)13)8(6)5-11/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(chloromethyl)-3,6-dimethylbenzoic acid?
2-(chloromethyl)-3,6-dimethylbenzoic acid has a molecular weight of 198.65 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 171021941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).