methyl 2-(chloromethyl)-4-methylbenzoate

C10H11ClO2 — CID 147716763

IUPACmethyl 2-(chloromethyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1CCl
InChIInChI=1S/C10H11ClO2/c1-7-3-4-9(10(12)13-2)8(5-7)6-11/h3-5H,6H2,1-2H3
InChIKeyGVTWVLIWQXLGAI-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.52
Rot. Bonds2

About methyl 2-(chloromethyl)-4-methylbenzoate

methyl 2-(chloromethyl)-4-methylbenzoate (PubChem CID 147716763) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-4-methylbenzoate
PubChem CID147716763
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Namemethyl 2-(chloromethyl)-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)cc1CCl
InChIInChI=1S/C10H11ClO2/c1-7-3-4-9(10(12)13-2)8(5-7)6-11/h3-5H,6H2,1-2H3
InChIKeyGVTWVLIWQXLGAI-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-4-(3-chloro-2-oxopropyl)benzoate
CID 134648612
1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131189336
3-chloro-1-[2-(chloromethyl)-4-methylphenyl]propan-1-one
CID 131499236
methyl 2-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 4-(chloromethyl)-3-cyano-2-methylbenzoate
CID 131525230
ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
2-(chloromethyl)-5-methylbenzoic acid
CID 91883401
methyl 2-bromo-5-methylbenzoate
CID 15110996
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-4-methylbenzoate?
The IUPAC name of methyl 2-(chloromethyl)-4-methylbenzoate (CID 147716763) is methyl 2-(chloromethyl)-4-methylbenzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-4-methylbenzoate?
The canonical SMILES for methyl 2-(chloromethyl)-4-methylbenzoate is COC(=O)c1ccc(C)cc1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-4-methylbenzoate?
The InChIKey is GVTWVLIWQXLGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7-3-4-9(10(12)13-2)8(5-7)6-11/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(chloromethyl)-4-methylbenzoate?
methyl 2-(chloromethyl)-4-methylbenzoate has a molecular weight of 198.65 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-4-methylbenzoate is sourced from PubChem (CID 147716763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).