2-Methoxy-2-phenylethanol - ≥97% , CAS No.2979-22-8

CAS: 2979-22-8 Cat. No.: M351712 Formula: C₉H₁₂O₂ Molecular Weight: 152.19 EC Number: 221-030-2

GRADE & PURITY ≥97%

Synonyms

succinylchloride | FT-0605049 | FT-0605254 | J-017642 | 2-Phenyl-2-methoxyethanol; -Methoxyphenethyl alcohol | S5776 | MFCD00075063 | s-2-methoxy-2-phenylethanol | SCHEMBL872713 | 2-Phenyl-2-methoxyethanol; beta-Methoxyphenethyl alcohol | AKOS015891276 |

Storage

Room temperature

Shipped In

Normal

Overview

Application

(S)-2-methoxy-2-phenylethanol was employed as chiral probe for the determination of absolute configuration of active (-) enantiomer of amlodipine. 2-Methoxy-2-phenylethanol was also used in the synthesis of optically active 1,4-dihydropyridines.

Specifications

Synonyms

succinylchloride | FT-0605049 | FT-0605254 | J-017642 | 2-Phenyl-2-methoxyethanol; -Methoxyphenethyl alcohol | S5776 | MFCD00075063 | s-2-methoxy-2-phenylethanol | SCHEMBL872713 | 2-Phenyl-2-methoxyethanol; beta-Methoxyphenethyl alcohol | AKOS015891276 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488187318

Canonical Smiles

COC(CO)C1=CC=CC=C1

IUPAC Name

2-methoxy-2-phenylethanol

InChIKey

JDTUPLBMGDDPJS-UHFFFAOYSA-N

INCHI

1S/C9H12O2/c1-11-9(7-10)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3

Isomeric SMILES

COC(CO)C1=CC=CC=C1

Molecular Weight

152.19

Reaxy-Rn

1938120

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1938120&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Dialkyl ethers Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• x_flash_point_drop_centigrade: 98 °C
• x_boil_point_char: 237 °C (lit.)
• Molecular Weight: 152.190 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 152.084 Da
• Monoisotopic Mass: 152.084 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 97.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1