(2H5)phenyl(2H2)methyl 4-hydroxybenzoate

• ChemBase ID: 161897
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: c1c(ccc(c1)C(=O)OCc1ccccc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
• InChIKey: MOZDKDIOPSPTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)phenyl(^2H₂)methyl 4-hydroxybenzoate
• IUPAC Traditional name: (^2H₅)phenyl(^2H₂)methyl 4-hydroxybenzoate
• Synonyms: 4-Hydroxybenzoic Acid Phenylmethyl-d7 Ester; 4-(Benzyloxy-d7-carbonyl)phenol; 4-Hydroxybenzoic Acid Benzyl-d7 Ester; Benzyl-d7 4-Hydroxybenzoate; Benzyl-d7 4-Hydroxylbenzoate; Benzyl-d7 Parasept; Benzyl-d7 Tegosept-d7; NSC 8080-d7; Nipabenzyl-d7; POB-BZ-d7; Parosept-d7; Solbrol Z-d7; Benzyl-d7 Paraben

Database IDs

• PubChem SID: 162256032
• PubChem CID: 57369241

CALCULATED PROPERTIES

• Acid pKa: 8.495733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.397195
• LogD (pH = 7.4): 3.364357
• Log P: 3.3976307
• Molar Refractivity: 64.6768 cm^3
• Polarizability: 24.963104 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B288577

Labelled Benzylparaben. An antimicrobial agent used in cosmetic products.

REFERENCES

• Gilliland, D., et al.: J. Appl. Bacteriol., 72, 258 (1992)
• Routledge, E., et al.: Toxicol. Appl. Pharmacol., 153, 12 (1992)
• Miller, C., et al.: J. Biol. Chem., 272, 32824 (1992)
• Nakagawa, Y., et al.: Biochem. Pharmacol., 55, 1907 (1992)