heptafluoronaphthalen-2-amine

• ChemBase ID: 93534
• Molecular Formular: C10H2F7N
• Molecular Mass: 269.1184024
• Monoisotopic Mass: 269.00754661
• SMILES: Fc1c(c2c(c(c(c(c2c(c1N)F)F)F)F)F)F
• Canonical SMILES: Fc1c(N)c(F)c(c2c1c(F)c(c(c2F)F)F)F
• InChI: InChI=1S/C10H2F7N/c11-3-1-2(4(12)8(16)7(3)15)6(14)10(18)9(17)5(1)13/h18H2
• InChIKey: BMRANEJRVPFVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluoronaphthalen-2-amine
• IUPAC Traditional name: heptafluoronaphthalen-2-amine
• Synonyms: 1,3,4,5,6,7,8-Heptafluoronaphthalen-2-amine; 2-Aminoheptafluoronaphthalene 97%

Database IDs

• CAS Number: 1146-66-3
• MDL Number: MFCD00042159
• PubChem SID: 162080219
• PubChem CID: 5028729

CALCULATED PROPERTIES

• Acid pKa: 13.223189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1327102
• LogD (pH = 7.4): 3.1327095
• Log P: 3.1327102
• Molar Refractivity: 48.7234 cm^3
• Polarizability: 17.58182 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-72°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant