(Benzylamine)Trifluoroboron - ≥97% , CAS No.696-99-1

CAS: 696-99-1 Cat. No.: B304428 Molecular Weight: 174.96 EC Number: 211-802-7 PubChem CID: 101841

GRADE & PURITY ≥97%

Synonyms

(Benzylamine)trifluoroboron|696-99-1|phenylmethanamine;trifluoroborane|(Benzenemethanamine)trifluoroboron|Boron, (benzenemethanamine)trifluoro-, (T-4)-|UP 605-3r|Benzylamine, boron trifluoride resin|EINECS 211-802-7|UP 605/3R|(Benzenemethanamine)trifluoro

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

(Benzylamine)trifluoroboron | 696-99-1 | phenylmethanamine;trifluoroborane | (Benzenemethanamine)trifluoroboron | Boron, (benzenemethanamine)trifluoro-, (T-4)- | UP 605-3r | Benzylamine, boron trifluoride resin | EINECS 211-802-7 | UP 605/3R | (Benzenemethanamine)trifluoro

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187280
• Canonical Smiles: B(F)(F)F.C1=CC=C(C=C1)CN
• IUPAC Name: phenylmethanamine;trifluoroborane
• InChIKey: YRZFHTRSHNGOSR-UHFFFAOYSA-N
• INCHI: 1S/C7H9N.BF3/c8-6-7-4-2-1-3-5-7;2-1(3)4/h1-5H,6,8H2
• Isomeric SMILES: B(F)(F)F.C1=CC=C(C=C1)CN
• PubChem CID: 101841
• Molecular Weight: 174.96

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Organic metalloid salts Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Organic metalloid salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

• Flash Point(°C): 60ºC
• Boil Point(°C): 185ºC
• Molecular Weight: 174.960 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 175.078 Da
• Monoisotopic Mass: 175.078 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 63.400
• 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: 2

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