3-chloropropyl 2-methylbenzoate

C11H13ClO2 — CID 101290040

IUPAC3-chloropropyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCCCl
InChIInChI=1S/C11H13ClO2/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyRUNWGBIPJZKSJU-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.78
Rot. Bonds4

About 3-chloropropyl 2-methylbenzoate

3-chloropropyl 2-methylbenzoate (PubChem CID 101290040) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 3-chloropropyl 2-methylbenzoate.

Molecular Properties

Compound Name3-chloropropyl 2-methylbenzoate
PubChem CID101290040
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name3-chloropropyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OCCCCl
InChIInChI=1S/C11H13ClO2/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyRUNWGBIPJZKSJU-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2-methylbenzoate
CID 576918
tridecyl 2-methylbenzoate
CID 530568
4-oxopentyl 2-methylbenzoate
CID 78846435
propyl 2-methylbenzoate
CID 23432654
hept-6-ynyl 2-methylbenzoate
CID 75450728
1-O-butyl 2-O-(2-chloroethyl) benzene-1,2-dicarboxylate
CID 6424033
2-cyanoethyl 2-methylbenzoate
CID 123131097
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
2-O-(2-chloroethyl) 1-O-heptyl benzene-1,2-dicarboxylate
CID 6424032
bis[4-(2-methylphenyl)butyl] benzene-1,2-dicarboxylate
CID 175027076
2-O-(2-chloroethyl) 1-O-hexyl benzene-1,2-dicarboxylate
CID 6424034

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2-methylbenzoate?
The IUPAC name of 3-chloropropyl 2-methylbenzoate (CID 101290040) is 3-chloropropyl 2-methylbenzoate.
What is the SMILES notation for 3-chloropropyl 2-methylbenzoate?
The canonical SMILES for 3-chloropropyl 2-methylbenzoate is Cc1ccccc1C(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl 2-methylbenzoate?
The InChIKey is RUNWGBIPJZKSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-9-5-2-3-6-10(9)11(13)14-8-4-7-12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-chloropropyl 2-methylbenzoate?
3-chloropropyl 2-methylbenzoate has a molecular weight of 212.68 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2-methylbenzoate is sourced from PubChem (CID 101290040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).