4-(1-hydroxyethyl)-2-methoxyphenol

• ChemBase ID: 142265
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: CC(c1ccc(c(c1)OC)O)O
• Canonical SMILES: COc1cc(ccc1O)C(O)C
• InChI: InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3
• InChIKey: BDRRAMWDUCXAKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-hydroxyethyl)-2-methoxyphenol
• IUPAC Traditional name: 4-(1-hydroxyethyl)-2-methoxyphenol
• Synonyms: 4-Hydroxy-3-methoxy-α-methylbenzyl alcohol; 4-羟基-3-甲氧基-α-甲基苯甲醇

Database IDs

• CAS Number: 2480-86-6
• MDL Number: MFCD00238638
• PubChem SID: 162236495; 24883411
• PubChem CID: 17203

CALCULATED PROPERTIES

• Acid pKa: 9.911569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1612178
• LogD (pH = 7.4): 1.159908
• Log P: 1.1612345
• Molar Refractivity: 45.7368 cm^3
• Polarizability: 17.754526 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HOC6H3(OCH3)CH(CH3)OH

DETAILS

Sigma Aldrich - 647608

Packaging
5 g in glass bottle