(3-Bromo-5-fluorophenyl)methanol - ≥98% , CAS No.216755-56-5

CAS: 216755-56-5 Cat. No.: B588148 Formule: C₇H₆BrFO Poids moléculaire: 205.02 Numéro CE: 845-604-2

GRADE & PURITY ≥98%

Synonyms

PS-8129 | MFCD04116320 | AC-4159 | EN300-99374 | SCHEMBL671597 | FT-0655004 | 3-Bromo-5-fluorobenzyl alcohol | 3-BROMO-5-FLUORO-BENZYL ALCOHOL | Benzenemethanol, 3-bromo-5-fluoro- | J-512016 | (3-bromo-5-fluorophenyl)methanol | KQWBQTOZXPPFIY-UHFFFAOYSA-N

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

PS-8129 | MFCD04116320 | AC-4159 | EN300-99374 | SCHEMBL671597 | FT-0655004 | 3-Bromo-5-fluorobenzyl alcohol | 3-BROMO-5-FLUORO-BENZYL ALCOHOL | Benzenemethanol, 3-bromo-5-fluoro- | J-512016 | (3-bromo-5-fluorophenyl)methanol | KQWBQTOZXPPFIY-UHFFFAOYSA-N

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

508806515

Sourires canoniques

C1=C(C=C(C=C1F)Br)CO

IUPAC Name

(3-bromo-5-fluorophenyl)methanol

InChIKey

KQWBQTOZXPPFIY-UHFFFAOYSA-N

INCHI

1S/C7H6BrFO/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2

Isomères SMILES

C1=C(C=C(C=C1F)Br)CO

Poids moléculaire

205.02

Reaxy-Rn

15732695

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15732695&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Primary alcohols Organofluorides Organobromides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Organohalogen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organobromide - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 205.020 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.959 Da
• Monoisotopic Mass: 203.959 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 110.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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