2-(chloromethyl)-5-methylbenzoic acid

C9H9ClO2 — CID 91883401

IUPAC2-(chloromethyl)-5-methylbenzoic acid
SMILESCc1ccc(CCl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyPVZQQQZGQRDQJG-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.43
Rot. Bonds2

About 2-(chloromethyl)-5-methylbenzoic acid

2-(chloromethyl)-5-methylbenzoic acid (PubChem CID 91883401) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-5-methylbenzoic acid
PubChem CID91883401
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name2-(chloromethyl)-5-methylbenzoic acid
SMILESCc1ccc(CCl)c(C(=O)O)c1
InChIInChI=1S/C9H9ClO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyPVZQQQZGQRDQJG-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.43
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-(ethoxymethyl)-5-methylbenzoic acid
CID 117221377
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
5-methyl-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220857
5-methyl-2-(propan-2-ylsulfanylmethyl)benzoic acid
CID 117221381
2-[(cyclobutylamino)methyl]-5-methylbenzoic acid
CID 117220813
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386
2-ethyl-4-methylbenzoic acid
CID 19886963
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
2-(3,4-diethylphenyl)-5-methylbenzoic acid
CID 115482487
1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131189336

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methylbenzoic acid?
The IUPAC name of 2-(chloromethyl)-5-methylbenzoic acid (CID 91883401) is 2-(chloromethyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(chloromethyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(chloromethyl)-5-methylbenzoic acid is Cc1ccc(CCl)c(C(=O)O)c1.
What is the InChIKey of 2-(chloromethyl)-5-methylbenzoic acid?
The InChIKey is PVZQQQZGQRDQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(chloromethyl)-5-methylbenzoic acid?
2-(chloromethyl)-5-methylbenzoic acid has a molecular weight of 184.62 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methylbenzoic acid is sourced from PubChem (CID 91883401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).