(3-methoxyphenyl)methanol

• ChemBase ID: 74426
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: OCc1cc(ccc1)OC
• Canonical SMILES: OCc1cccc(c1)OC
• InChI: InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3
• InChIKey: IIGNZLVHOZEOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxyphenyl)methanol
• IUPAC Traditional name: 3-methoxybenzyl alcohol
• Synonyms: m-Anisyl alcohol; 3-Methoxybenzyl alcohol; m-METHOXYBENZYL ALCOHOL; (3-Methoxyphenyl)methanol; 3-Methoxybenzyl alcohol; (3-Methoxyphenyl)methanol; 间茴香醇; 3-甲氧基苄醇; 3-甲氧基苯甲醇

Database IDs

• CAS Number: 6971-51-3
• EC Number: 230-200-5
• MDL Number: MFCD00004637
• Beilstein Number: 2042063
• PubChem SID: 24883572; 24896614; 162039345
• PubChem CID: 81437

CALCULATED PROPERTIES

• Acid pKa: 14.941855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0482248
• LogD (pH = 7.4): 1.0482248
• Log P: 1.0482248
• Molar Refractivity: 39.3371 cm^3
• Polarizability: 15.297998 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-135°C; 250 °C/723 mmHg(lit.); 252-254°C
• Flash Point: 109°C(228°F); 110 °C; 110°C; 230 °F
• Density: 1.112; 1.112 g/mL at 25 °C(lit.); 1.113
• Refractive Index: 1.5440; n20/D 1.540(lit.); n20/D 1.544

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 98+%
• Grade: purum
• Linear Formula: CH3OC6H4CH2OH

DETAILS

MP Biomedicals - 05202390

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M11006

Packaging
25 g in glass bottle

Sigma Aldrich - 64830

Caution
may discolor to yellow on storage