3-(2-methylphenoxy)propane-1,2-diol

• ChemBase ID: 130298
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: O(c1ccccc1C)CC(O)CO
• Canonical SMILES: OCC(COc1ccccc1C)O
• InChI: InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3
• InChIKey: JWDYCNIAQWPBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxy)propane-1,2-diol
• IUPAC Traditional name: mephenesin
• Synonyms: 3-(2-Methylphenoxy)-1,2-propanediol; Mephenesin; Mephenesin; 3-(o-Tolyloxy)-1,2-propanediol; 3-(2-Methylphenoxy)-1,2-propanediol; Mephenesin; 3-(2-甲基苯氧基)-1,2-丙烷二醇

Database IDs

• CAS Number: 59-47-2
• EC Number: 200-427-4
• MDL Number: MFCD00004718
• Merck Index: 145850
• PubChem SID: 24857244; 162224577
• PubChem CID: 4059
• ATC CODE: M03BX06
• CHEMBL: 229128
• Chemspider ID: 3919
• KEGG ID: D02595
• Unique Ingredient Identifier: 7B8PIR2954
• Wikipedia Title: Mephenesin

CALCULATED PROPERTIES

• Acid pKa: 13.62429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.008559
• LogD (pH = 7.4): 1.0085588
• Log P: 1.008559
• Molar Refractivity: 49.8172 cm^3
• Polarizability: 19.537455 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in alcohol
• Melting Point: 69-71 °C(lit.); 69-71°C
• Boiling Point: 153-154 °C/4 mmHg(lit.); 153-154°C/4mm

Safety Information

• RTECS: TZ1225000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22; 22-36
• Safety Statements: 26; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H319
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4OCH2CH(OH)CH2OH