2-ethynyl-4-methylaniline

• ChemBase ID: 50717
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: C(#C)c1c(ccc(c1)C)N
• Canonical SMILES: C#Cc1cc(C)ccc1N
• InChI: InChI=1S/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H3
• InChIKey: VCOACWPANOYCBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4-methylaniline
• IUPAC Traditional name: 2-ethynyl-4-methylaniline
• Synonyms: 2-Ethynyl-4-methylaniline

Database IDs

• CAS Number: 215589-37-0
• MDL Number: MFCD11036439
• PubChem SID: 162055480
• PubChem CID: 640759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7914772
• LogD (pH = 7.4): 1.808357
• Log P: 1.8085766
• Molar Refractivity: 40.9719 cm^3
• Polarizability: 15.837039 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 36 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%