1-(2-methoxyphenyl)propan-1-ol

• ChemBase ID: 144748
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CCC(c1ccccc1OC)O
• Canonical SMILES: CCC(c1ccccc1OC)O
• InChI: InChI=1S/C10H14O2/c1-3-9(11)8-6-4-5-7-10(8)12-2/h4-7,9,11H,3H2,1-2H3
• InChIKey: VZYLWUFNOMSQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: 1-(2-methoxyphenyl)propan-1-ol
• Synonyms: 1-(o-Anisyl)-1-propanol; 1-(2-Methoxyphenyl)-1-propanol; 1-(邻甲氧基)-1-丙醇; 1-(2-甲氧苯基)-1-丙醇

Database IDs

• CAS Number: 7452-01-9
• EC Number: 231-221-2
• MDL Number: MFCD03427118
• PubChem SID: 24879150; 162238960
• PubChem CID: 24018

CALCULATED PROPERTIES

• Acid pKa: 14.248985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9873222
• LogD (pH = 7.4): 1.9873221
• Log P: 1.9873222
• Molar Refractivity: 48.2799 cm^3
• Polarizability: 18.983128 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259-260 °C(lit.)
• Density: 1.032 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5290(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H4CH(OH)CH2CH3

DETAILS

Sigma Aldrich - 550981

Packaging
1 g in glass bottle