4-(chloromethyl)phenyl 2-hydroxybenzoate

• ChemBase ID: 170142
• Molecular Formular: C14H11ClO3
• Molecular Mass: 262.68834
• Monoisotopic Mass: 262.03967189
• SMILES: c1cccc(c1C(=O)Oc1ccc(cc1)CCl)O
• Canonical SMILES: ClCc1ccc(cc1)OC(=O)c1ccccc1O
• InChI: InChI=1S/C14H11ClO3/c15-9-10-5-7-11(8-6-10)18-14(17)12-3-1-2-4-13(12)16/h1-8,16H,9H2
• InChIKey: VFFHCXPGLPXGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)phenyl 2-hydroxybenzoate
• IUPAC Traditional name: 4-(chloromethyl)phenyl 2-hydroxybenzoate
• Synonyms: 4-(Chloromethyl)phenyl 2-hydroxybenzoate; 2-Hydroxybenzoic Acid 4-(Chloromethyl)phenyl Ester

Database IDs

• PubChem SID: 164226052
• PubChem CID: 71748827

CALCULATED PROPERTIES

• Acid pKa: 9.668283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.568329
• LogD (pH = 7.4): 4.566041
• Log P: 4.568358
• Molar Refractivity: 69.7087 cm^3
• Polarizability: 26.752096 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid