(1R)-2-chloro-1-phenylethan-1-ol

• ChemBase ID: 145754
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1ccc(cc1)[C@H](CCl)O
• Canonical SMILES: ClC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m0/s1
• InChIKey: XWCQSILTDPAWDP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-chloro-1-phenylethan-1-ol
• IUPAC Traditional name: (1R)-2-chloro-1-phenylethanol
• Synonyms: (R)-(-)-α-(Chloromethyl)benzenemethanol; (R)-(-)-2-Chloro-1-phenylethanol; (R)-(-)-α-(氯甲基)苯甲醇; (R)-(-)-2-氯-1-苯乙醇

Database IDs

• CAS Number: 56751-12-3
• MDL Number: MFCD00077691
• Beilstein Number: 4306747
• PubChem SID: 162239956; 24862204; 24855678
• PubChem CID: 7018857

CALCULATED PROPERTIES

• Acid pKa: 13.633175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.930153
• LogD (pH = 7.4): 1.9301527
• Log P: 1.930153
• Molar Refractivity: 41.8874 cm^3
• Polarizability: 16.441723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/6mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.185; 1.185 g/mL at 25 °C(lit.)
• Refractive Index: 1.5520; n20/D 1.550; n20/D 1.552(lit.)
• Optical Rotation: [α]20/D -48±2°, c = 2.8% in cyclohexane; [α]20/D -48°, c = 2.8 in cyclohexane; -48 (c=2.8 in hexane)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 97%; ChiPros 98%, ee 98%
• Grade: purum
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: C6H5CH(CH2Cl)OH

DETAILS

Sigma Aldrich - 363561

Packaging
1 mL in glass bottle

Sigma Aldrich - 25903

Other Notes
Chiral building block, used for the preparation of R(+)-phenyl-oxirane1