phenylmethanamine; trifluoroborane

• ChemBase ID: 288662
• Molecular Formular: C7H9BF3N
• Molecular Mass: 174.9592696
• Monoisotopic Mass: 175.07801435
• SMILES: NCc1ccccc1.FB(F)F
• Canonical SMILES: FB(F)F.NCc1ccccc1
• InChI: InChI=1S/C7H9N.BF3/c8-6-7-4-2-1-3-5-7;2-1(3)4/h1-5H,6,8H2
• InChIKey: YRZFHTRSHNGOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylmethanamine; trifluoroborane
• IUPAC Traditional name: benzylamine; boron trifluoride
• Synonyms: (Benzylamine)trifluoroboron

Database IDs

• CAS Number: 696-99-1
• PubChem SID: 180674193
• PubChem CID: 101841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.890384
• LogD (pH = 7.4): -0.9633724
• Log P: 1.0990143
• Molar Refractivity: 34.5314 cm^3
• Polarizability: 13.75059 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%