(4-methoxy-2,3-dimethylphenyl)methanol

• ChemBase ID: 150623
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: Cc1c(c(ccc1CO)OC)C
• Canonical SMILES: COc1ccc(c(c1C)C)CO
• InChI: InChI=1S/C10H14O2/c1-7-8(2)10(12-3)5-4-9(7)6-11/h4-5,11H,6H2,1-3H3
• InChIKey: FVNIOLGSUAIZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-2,3-dimethylphenyl)methanol
• IUPAC Traditional name: (4-methoxy-2,3-dimethylphenyl)methanol
• Synonyms: 2,3-Dimethyl-4-methoxybenzyl alcohol; 2,3-二甲基-4-甲氧基苯甲醇

Database IDs

• CAS Number: 178049-63-3
• MDL Number: MFCD00013301
• PubChem SID: 24859229; 162244784
• PubChem CID: 4397174

CALCULATED PROPERTIES

• Acid pKa: 15.080863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0750675
• LogD (pH = 7.4): 2.0750675
• Log P: 2.0750675
• Molar Refractivity: 49.4195 cm^3
• Polarizability: 18.828726 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3OC6H2(CH3)2CH2OH

DETAILS

Sigma Aldrich - 323217

Packaging
1, 5 g in glass bottle