1-chloropropyl 4-methylbenzoate

C11H13ClO2 — CID 101290044

IUPAC1-chloropropyl 4-methylbenzoate
SMILESCCC(Cl)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13ClO2/c1-3-10(12)14-11(13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyLYCTUMUQMGLPJP-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.13
Rot. Bonds3

About 1-chloropropyl 4-methylbenzoate

1-chloropropyl 4-methylbenzoate (PubChem CID 101290044) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-chloropropyl 4-methylbenzoate.

Molecular Properties

Compound Name1-chloropropyl 4-methylbenzoate
PubChem CID101290044
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-chloropropyl 4-methylbenzoate
SMILESCCC(Cl)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13ClO2/c1-3-10(12)14-11(13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3
InChIKeyLYCTUMUQMGLPJP-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.13
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

butan-2-yl 4-methylbenzoate;ethane
CID 157040400
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
1,3-dihydroxypropan-2-yl 4-methylbenzoate
CID 66621527
trimethyl-[2-(4-methylbenzoyl)oxybutyl]azanium
CID 54262739
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
1-(4-methylbenzoyl)peroxypropyl 4-methylbenzenecarboperoxoate
CID 173266637
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
1-(benzylamino)propyl 4-methylbenzoate
CID 175401955
1-(4-methylphenoxy)ethyl 4-methylbenzoate
CID 159036002
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl 4-methylbenzoate?
The IUPAC name of 1-chloropropyl 4-methylbenzoate (CID 101290044) is 1-chloropropyl 4-methylbenzoate.
What is the SMILES notation for 1-chloropropyl 4-methylbenzoate?
The canonical SMILES for 1-chloropropyl 4-methylbenzoate is CCC(Cl)OC(=O)c1ccc(C)cc1.
What is the InChIKey of 1-chloropropyl 4-methylbenzoate?
The InChIKey is LYCTUMUQMGLPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-3-10(12)14-11(13)9-6-4-8(2)5-7-9/h4-7,10H,3H2,1-2H3.
What are the key properties of 1-chloropropyl 4-methylbenzoate?
1-chloropropyl 4-methylbenzoate has a molecular weight of 212.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl 4-methylbenzoate is sourced from PubChem (CID 101290044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).