3,5-Bis(trifluoromethyl)benzylamine - ≥98% , CAS No.85068-29-7

CAS: 85068-29-7 Cat. No.: B120162 Molecular Weight: 243.15 Beilstein Registry Number: 7209267 EC Number: 285-290-9

GRADE & PURITY ≥98%

Synonyms

EINECS 285-290-9 | Stannane, tri-N-butyl-, oxide | 3,5-bis triflouromethyl benzyl amine | (3,5-Bis(trifluoromethyl)phenyl)methanamine | [3,5-bis(trifluoromethyl)benzyl]amine | AB01007 | W9RP2724XX | FT-0614461 | DTXSID70234133 | MFCD00009909 | AC-26226 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application：3,5-Bis(trifluoromethyl)benzylamine has been used in the preparation of phenyl glycine derivatives.

Specifications

Synonyms

EINECS 285-290-9 | Stannane, tri-N-butyl-, oxide | 3, 5-bis triflouromethyl benzyl amine | (3, 5-Bis(trifluoromethyl)phenyl)methanamine | [3, 5-bis(trifluoromethyl)benzyl]amine | AB01007 | W9RP2724XX | FT-0614461 | DTXSID70234133 | MFCD00009909 | AC-26226 |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759086
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759086
• Canonical Smiles: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CN
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methanamine
• InChIKey: DHVHORCFFOSRBP-UHFFFAOYSA-N
• INCHI: 1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2
• Isomeric SMILES: C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CN
• WGK Germany: 3
• Molecular Weight: 243.15
• Beilstein: 7209267
• Reaxy-Rn: 7209267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7209267&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Organopnictogen compounds Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzylamine - Phenylmethylamine - Aralkylamine - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive
• Flash Point(°F): 172.4 °F
• Flash Point(°C): 78°C
• Boil Point(°C): 81-83°C
• Melt Point(°C): 54-60°C
• Molecular Weight: 243.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 243.048 Da
• Monoisotopic Mass: 243.048 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 211.000
• 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

References

1. Xiaohui Tang, Munire Kurban, Ipargul Hafiz, Qi Shen, Mei Wang.  (2023)  Preparation of hyaluronic acid-loaded Harmine polymeric micelles and in vitro effect anti-breast cancer.  EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,      [PMID:36758771] [10.1016/j.ejps.2023.106388]

2. Panli Zhang, Zezhang Wang, Tianfei Xu, Nan Li, Shengzhong Liu, Wanchun Xiang, Xing Zhang.  (2024)  Surface Treatment via a Multifluorine-Containing Passivator for High-Performance Inorganic Perovskite Solar Cells.  ACS Applied Energy Materials,      [PMID:] [10.1021/acsaem.4c01722]