propan-2-yl 2-hydroxybenzoate

• ChemBase ID: 295935
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CC(C)OC(=O)c1ccccc1O
• Canonical SMILES: CC(OC(=O)c1ccccc1O)C
• InChI: InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3
• InChIKey: YEULQIJMIOWCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-hydroxybenzoate
• IUPAC Traditional name: isopropyl salicylate
• Synonyms: Isopropyl 2-hydroxybenzoate; Salicylic acid isopropyl ester; Isopropyl salicylate; 水杨酸异丙酯

Database IDs

• CAS Number: 607-85-2
• EC Number: 210-143-2
• MDL Number: MFCD00035703
• PubChem SID: 180681466
• PubChem CID: 11838

CALCULATED PROPERTIES

• Acid pKa: 9.717045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0965142
• LogD (pH = 7.4): 3.0944688
• Log P: 3.0965405
• Molar Refractivity: 49.2316 cm^3
• Polarizability: 19.041908 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C/18mm
• Flash Point: >93°C(199°F)
• Density: 1.09

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%