(2S)-2-methoxy-2-phenylethan-1-ol

• ChemBase ID: 131761
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CO[C@H](CO)c1ccccc1
• Canonical SMILES: OC[C@H](c1ccccc1)OC
• InChI: InChI=1S/C9H12O2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3/t9-/m1/s1
• InChIKey: JDTUPLBMGDDPJS-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxy-2-phenylethan-1-ol
• IUPAC Traditional name: (2S)-2-methoxy-2-phenylethanol
• Synonyms: (S)-(+)-2-Methoxy-2-phenylethanol; β-Methoxyphenethyl alcohol; (+)-β-Methoxyphenethyl alcohol; β-甲氧基苯乙醇; (+)-β-甲氧基苯乙醇; (S)-(+)-2-甲氧基-2-苯乙醇

Database IDs

• CAS Number: 66051-01-2
• MDL Number: MFCD00064515
• PubChem SID: 24858236; 162226038
• PubChem CID: 643318

CALCULATED PROPERTIES

• Acid pKa: 14.574953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2186877
• LogD (pH = 7.4): 1.2186875
• Log P: 1.2186877
• Molar Refractivity: 43.5876 cm^3
• Polarizability: 17.156488 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow
• Boiling Point: 65 °C/0.1 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.054 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.52(lit.)
• Optical Rotation: [α]19/D +133°, c = 1 in acetone

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Optical Purity: ee: 99% (GLC)
• Linear Formula: C6H5CH(OCH3)CH2OH

DETAILS

Sigma Aldrich - M5648

Caution
储存时颜色可能变深

Sigma Aldrich - 302147

Packaging
50, 250 mg in glass bottle