(S)-(-)-2-Bromo-α-methylbenzyl alcohol - ≥95% , CAS No.114446-55-8

CAS: 114446-55-8 Cat. No.: B301118 Molecular Weight: 201.06 EC Number: 624-057-1

GRADE & PURITY ≥95%

Synonyms

1-(2-bromophenyl)ethan-1-ol | (S)-(-)-2-Bromo-alpha-methylbenzyl alcohol, 98% | EN300-100384 | AS-64830 | (S)-1-(2-Bromophenyl)Ethanol | AKOS012521502 | (1S)-1-(2-bromophenyl)ethanol | (1S)-1-(2-bromophenyl)ethan-1-ol | (S)-(-)-1-(2-bromophenyl)ethanol |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(2-bromophenyl)ethan-1-ol | (S)-(-)-2-Bromo-alpha-methylbenzyl alcohol, 98% | EN300-100384 | AS-64830 | (S)-1-(2-Bromophenyl)Ethanol | AKOS012521502 | (1S)-1-(2-bromophenyl)ethanol | (1S)-1-(2-bromophenyl)ethan-1-ol | (S)-(-)-1-(2-bromophenyl)ethanol |

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764394
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764394
• Canonical Smiles: CC(C1=CC=CC=C1Br)O
• IUPAC Name: (1S)-1-(2-bromophenyl)ethanol
• InChIKey: DZLZSFZSPIUINR-LURJTMIESA-N
• INCHI: 1S/C8H9BrO/c1-6(10)7-4-2-3-5-8(7)9/h2-6,10H,1H3/t6-/m0/s1
• Isomeric SMILES: C[C@@H](C1=CC=CC=C1Br)O
• WGK Germany: 3
• Molecular Weight: 201.06
• Reaxy-Rn: 2242529
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2242529&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Secondary alcohols Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Organobromide - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

• Boil Point(°C): 128°C/15mmHg
• Melt Point(°C): 56-58 °C
• Molecular Weight: 201.060 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 199.984 Da
• Monoisotopic Mass: 199.984 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 105.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1