2-(3-methylphenoxy)ethan-1-ol

• ChemBase ID: 301973
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Cc1cccc(c1)OCCO
• Canonical SMILES: OCCOc1cccc(c1)C
• InChI: InChI=1S/C9H12O2/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7,10H,5-6H2,1H3
• InChIKey: FDBXUXVQIOQYIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-methylphenoxy)ethanol
• Synonyms: Ethylene glycol mono-m-tolyl ether; 2-(3-Methylphenoxy)ethanol; 2-(3-甲基苯氧基)乙醇

Database IDs

• CAS Number: 13605-19-1
• EC Number: 237-091-3
• MDL Number: MFCD00014035
• Beilstein Number: 2247221

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.638894
• LogD (pH = 7.4): 1.638894
• Log P: 1.638894
• Molar Refractivity: 43.8547 cm^3
• Polarizability: 17.069038 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/3mm
• Density: 1.07
• Refractive Index: 1.5320

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%