3-ethynyl-4-fluoroaniline

• ChemBase ID: 70345
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: Nc1cc(c(cc1)F)C#C
• Canonical SMILES: C#Cc1cc(N)ccc1F
• InChI: InChI=1S/C8H6FN/c1-2-6-5-7(10)3-4-8(6)9/h1,3-5H,10H2
• InChIKey: HWMVCSBQJWRQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-4-fluoroaniline
• IUPAC Traditional name: 3-ethynyl-4-fluoroaniline
• Synonyms: 3-Ethynyl-4-fluoroaniline

Database IDs

• CAS Number: 77123-60-5
• MDL Number: MFCD09029299
• PubChem SID: 162036065
• PubChem CID: 12687362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4331217
• LogD (pH = 7.4): 1.4377972
• Log P: 1.437857
• Molar Refractivity: 36.1471 cm^3
• Polarizability: 13.703302 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%