(1R)-1-phenylethan-1-ol

• ChemBase ID: 4330
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: C[C@@H](O)c1ccccc1
• Canonical SMILES: C[C@H](c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m1/s1
• InChIKey: WAPNOHKVXSQRPX-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-phenylethan-1-ol
• IUPAC Traditional name: 1-phenyl-ethanol
• Synonyms: (1R)-1-phenylethanol; (R)-(+)-alpha-Methylbenzyl alcohol; (R)-(+)-sec-Phenethyl alcohol; (R)-alpha-methylbenzenemethanol; (R)-alpha-Methylbenzyl alcohol; Methylphenyl carbinol; 1-Phenylethanol; (R)-1-phenylethanol; 1-PHENYL-ETHANOL; (1R)-1-PHENYLETHANOL; (+)-Methyl phenyl carbinol; (R)-(+)-1-Phenylethanol; (R)-(+)-α-Methylbenzyl alcohol; (R)-1-Phenylethanol; (R)-(+)-1-Phenylethanol; (R)-1-苯基乙醇; (+)-甲基苯基甲醇; (R)-(+)-α-甲基苯甲醇; (R)-(+)-1-苯基乙醇

Database IDs

• CAS Number: 1517-69-7
• MDL Number: MFCD00064263; MFCD00063811
• Beilstein Number: 2039798
• PubChem SID: 24846061; 46507442; 24887132; 160967762; 24898522
• PubChem CID: 637516

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 1.6224711
• Log P: 1.6224711
• Molar Refractivity: 37.2927 cm^3
• Polarizability: 14.639806 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.58
• LOG S: -0.9
• Solubility (Water): 1.55e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 9-11 °C(lit.); 9-11°C
• Boiling Point: 88-89 °C/10 mmHg(lit.); 88-89°C/10mm
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 0.9986 g/mL at 25 °C; 1.012; 1.012 g/mL at 20 °C(lit.)
• Refractive Index: 1.5280; n20/D 1.527; n20/D 1.528
• Optical Rotation: [α]/D +45±2°, c = 5% in methanol; [α]20/D +45±1°, c = 5% in methanol; [α]22/D +44.0°, c = 5%; +45 (c=5 in methanol)
• Hydrophobicity(logP): 1.413

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2937; UN2937
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-37/38-41; 22-38-41
• Safety Statements: 26-36/37/39; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318; H318-H315-H302-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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
• RID/ADR: UN 2937 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC); ≥99.0%; ≥99.0% (sum of enantiomers, GC); 95%; 97%; ChiPros 99%, ee 97+%
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥97:3 (GC); enantiomeric ratio: ≥99.5:0.5 (GC)
• Linear Formula: C6H5CH(OH)CH3
• Empirical Formula (Hill Notation): C8H10O

DETAILS

DrugBank - DB04784

Drug information: experimental

Sigma Aldrich - 685828

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 77848

Other Notes
Chiral reagent used for the determination of enantiomeric purity and for resolutions of acids1; Asymmetric opening of cyclic anhydrides and of epoxides2,3,4