CAS 94-18-8|苄基 4-羟基苯甲酸酯|Benzyl paraben|4-羟基苯甲酸苄酯|benzylparaben|Benzyl 4-hydroxybenzoate|对羟基苯甲酸苯甲酯|4-Hydroxybenzoic acid benzyl ester|benzyl 4-hydroxybenzoate|Benzyl 4-hydroxy...

General Information

Structure

Molecular Formula

C₁₄H₁₂O₃

Molecular Mass

228.24328

Exact Mass

228.07864424

Charge

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

Canonic Smiles

Oc1ccc(cc1)C(=O)OCc1ccccc1

Isomeric Smiles

C(=O)(c1ccc(cc1)O)OCc1ccccc1

Calculated Properties

JChem

Acid pKa

8.495733

H Acceptors

H Donor

LogD (pH = 5.5)

3.397195

LogD (pH = 7.4)

3.364357

Log P

3.3976307

Molar Refractivity

64.6768

Polarizability

24.938534

Polar Surface Area

46.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

benzylparaben

Synonyms

Benzyl paraben苄基 4-羟基苯甲酸酯4-羟基苯甲酸苄酯Benzyl 4-hydroxybenzoate对羟基苯甲酸苯甲酯Benzyl 4-hydroxybenzoate4-Hydroxybenzoic acid benzyl esterParosept4-(Benzyloxycarbonyl)phenolBenzyl ParaseptSolbrol ZBenzyl 4-HydroxylbenzoateNipabenzyl4-羟基苯甲酸苄酯4-Hydroxybenzoic Acid Phenylmethyl EsterNSC 8080Benzyl 4-HydroxybenzoateBenzyl ParabenBenzyl TegoseptPOB-BZ

IUPAC name

benzyl 4-hydroxybenzoate

Names and Identifiers

Registration numbers

CAS Number

94-18-8

EC Number

202-311-9

PubChem SID

2486376424878916162057026

Beilstein Number

2115995