phenyl 2-(chloromethyl)benzoate

C14H11ClO2 — CID 19609280

IUPACphenyl 2-(chloromethyl)benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1CCl
InChIInChI=1S/C14H11ClO2/c15-10-11-6-4-5-9-13(11)14(16)17-12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyAMOBFEALPZFSOV-UHFFFAOYSA-N
MW246.69 g/mol
LogP3.64
Rot. Bonds3

About phenyl 2-(chloromethyl)benzoate

phenyl 2-(chloromethyl)benzoate (PubChem CID 19609280) has the molecular formula C14H11ClO2 and a molecular weight of 246.69 g/mol. Its IUPAC name is phenyl 2-(chloromethyl)benzoate.

Molecular Properties

Compound Namephenyl 2-(chloromethyl)benzoate
PubChem CID19609280
Molecular FormulaC14H11ClO2
Molecular Weight246.69 g/mol
Exact Mass246.04
IUPAC Namephenyl 2-(chloromethyl)benzoate
SMILESO=C(Oc1ccccc1)c1ccccc1CCl
InChIInChI=1S/C14H11ClO2/c15-10-11-6-4-5-9-13(11)14(16)17-12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyAMOBFEALPZFSOV-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-butylbenzoate
CID 22439993
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
phenyl 2-iodobenzoate
CID 11416063
formaldehyde;phenyl 2-hydroxybenzoate
CID 70193884
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
diphenyl 2,5-dichlorobenzene-1,4-dicarboxylate
CID 154094217
phenyl 2-acetylbenzoate
CID 102060857
phenyl 4-(chloromethyl)benzoate
CID 592795
phenyl 2-phenoxybenzoate
CID 2471273
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
2-phenoxycarbonylbenzoic acid;phosphoric acid
CID 70523982

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(chloromethyl)benzoate?
The IUPAC name of phenyl 2-(chloromethyl)benzoate (CID 19609280) is phenyl 2-(chloromethyl)benzoate.
What is the SMILES notation for phenyl 2-(chloromethyl)benzoate?
The canonical SMILES for phenyl 2-(chloromethyl)benzoate is O=C(Oc1ccccc1)c1ccccc1CCl.
What is the InChIKey of phenyl 2-(chloromethyl)benzoate?
The InChIKey is AMOBFEALPZFSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2/c15-10-11-6-4-5-9-13(11)14(16)17-12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of phenyl 2-(chloromethyl)benzoate?
phenyl 2-(chloromethyl)benzoate has a molecular weight of 246.69 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(chloromethyl)benzoate is sourced from PubChem (CID 19609280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).