[3-(hydroxymethyl)-5-methoxyphenyl]methanol

• ChemBase ID: 144835
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: COc1cc(cc(c1)CO)CO
• Canonical SMILES: OCc1cc(OC)cc(c1)CO
• InChI: InChI=1S/C9H12O3/c1-12-9-3-7(5-10)2-8(4-9)6-11/h2-4,10-11H,5-6H2,1H3
• InChIKey: QFWVNEBRTUUHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-5-methoxyphenyl]methanol
• IUPAC Traditional name: [3-(hydroxymethyl)-5-methoxyphenyl]methanol
• Synonyms: 5-Methoxy-1,3-benzenedimethanol; 5-甲氧基-1,3-苯二甲醇

Database IDs

• CAS Number: 19254-84-3
• MDL Number: MFCD00182463
• PubChem SID: 162239047; 24877573
• PubChem CID: 4114928

CALCULATED PROPERTIES

• Acid pKa: 14.599501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28087503
• LogD (pH = 7.4): 0.280875
• Log P: 0.28087503
• Molar Refractivity: 46.153 cm^3
• Polarizability: 17.7624 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °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 - 528269

Packaging
1 g in glass bottle