(2E)-3-(4-methylphenyl)prop-2-enoyl azide

• ChemBase ID: 173464
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1c(ccc(c1)/C=C/C(=O)N=[N+]=[N-])C
• Canonical SMILES: O=C(N=[N+]=[N-])/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C10H9N3O/c1-8-2-4-9(5-3-8)6-7-10(14)12-13-11/h2-7H,1H3/b7-6+
• InChIKey: IFVSVRKWJLKNIT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methylphenyl)prop-2-enoyl azide
• IUPAC Traditional name: (2E)-3-(4-methylphenyl)prop-2-enoyl azide
• Synonyms: 3-(4-Methylphenyl)-2-propenoyl Azide; p-Methyl-cinnamoyl Azide

Database IDs

• CAS Number: 24186-38-7
• PubChem SID: 164229374
• PubChem CID: 11217683

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.373404
• LogD (pH = 7.4): 2.373404
• Log P: 2.4874496
• Molar Refractivity: 54.4804 cm^3
• Polarizability: 19.776052 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid