4-(2-methoxyethoxy)phenol

• ChemBase ID: 116996
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(ccc(cc1)OCCOC)O
• Canonical SMILES: COCCOc1ccc(cc1)O
• InChI: InChI=1S/C9H12O3/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5,10H,6-7H2,1H3
• InChIKey: NIGIGWPNXVNZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)phenol
• IUPAC Traditional name: 4-(2-methoxyethoxy)phenol
• Synonyms: 4-(2-methoxyethoxy)phenol; 4-(2-METHOXY-ETHOXY)-PHENOL

Database IDs

• CAS Number: 51980-60-0
• MDL Number: MFCD04114941
• PubChem SID: 162101922
• PubChem CID: 13313561

CALCULATED PROPERTIES

• Acid pKa: 9.922115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4650174
• LogD (pH = 7.4): 1.4637376
• Log P: 1.4650338
• Molar Refractivity: 45.5456 cm^3
• Polarizability: 17.829899 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.22374

Product Information

• Purity: 95+%; 98%