(1S)-1-phenylpropan-1-ol

• ChemBase ID: 149189
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CC[C@@H](c1ccccc1)O
• Canonical SMILES: CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C9H12O/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-/m0/s1
• InChIKey: DYUQAZSOFZSPHD-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-phenylpropan-1-ol
• IUPAC Traditional name: phenicol
• Synonyms: (S)-(-)-alpha-Ethylbenzyl alcohol; (S)-(-)-α-Ethylbenzyl alcohol; (S)-(-)-1-Phenyl-1-propanol; (S)-(-)-α-苯丙醇; (S)-(-)-1-苯基-1-丙醇

Database IDs

• CAS Number: 613-87-6
• MDL Number: MFCD00066207
• Beilstein Number: 2041556
• PubChem SID: 24855518; 162243357
• PubChem CID: 2734864

CALCULATED PROPERTIES

• Acid pKa: 14.494065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1449935
• LogD (pH = 7.4): 2.1449935
• Log P: 2.1449935
• Molar Refractivity: 41.8167 cm^3
• Polarizability: 16.486162 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-219°C; 94-95 °C/10 mmHg(lit.)
• Flash Point: 194 °F; 90 °C; 95°C(203°F)
• Density: 0.992 g/mL at 25 °C(lit.); 0.993
• Refractive Index: 1.5200; n20/D 1.520; n20/D 1.520(lit.)
• Optical Rotation: [α]20/D -47±1°, c = 2.2% in hexane; [α]20/D -47°, c = 2.25 in hexane; -47 (c=2.2 in hexane)

Safety Information

• RTECS: DO5470000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 23-24/25; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC); 99%
• Grade: puriss.
• Optical Purity: ee: 99% (GLC); enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: C2H5CH(C6H5)OH

DETAILS

Sigma Aldrich - 256323

Application
Chiral building block.
Packaging
1 mL in glass bottle

Sigma Aldrich - 78923

Application
Chiral building block