[3-(hydroxymethyl)-4-methoxyphenyl]methanol

• ChemBase ID: 147884
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: COc1ccc(cc1CO)CO
• Canonical SMILES: OCc1cc(CO)ccc1OC
• InChI: InChI=1S/C9H12O3/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-4,10-11H,5-6H2,1H3
• InChIKey: KOJGDBGFQJISPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-4-methoxyphenyl]methanol
• IUPAC Traditional name: [3-(hydroxymethyl)-4-methoxyphenyl]methanol
• Synonyms: 4-Methoxy-1,3-benzenedimethanol; 4-甲氧基-1,3-苯二甲醇

Database IDs

• CAS Number: 15471-26-8
• MDL Number: MFCD03093899
• PubChem SID: 162242065; 24877572
• PubChem CID: 4649128

CALCULATED PROPERTIES

• Acid pKa: 14.494142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28087503
• LogD (pH = 7.4): 0.28087497
• Log P: 0.28087503
• Molar Refractivity: 46.153 cm^3
• Polarizability: 17.762629 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(CH2OH)2

DETAILS

Sigma Aldrich - 528250

Packaging
5 g in glass bottle