2,4-dimethyl-1-(prop-1-en-2-yl)benzene

• ChemBase ID: 64856
• Molecular Formular: C11H14
• Molecular Mass: 146.22886
• Monoisotopic Mass: 146.10955045
• SMILES: c1(ccc(c(c1)C)C(=C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)C(=C)C
• InChI: InChI=1S/C11H14/c1-8(2)11-6-5-9(3)7-10(11)4/h5-7H,1H2,2-4H3
• InChIKey: QIDIFDCCFHVZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 2,4-dimethyl-1-(prop-1-en-2-yl)benzene
• Synonyms: 5-Chloro-3-fluoropyridine-2-carboxylic acid

Database IDs

• CAS Number: 207994-08-9
• MDL Number: MFCD12827555
• PubChem SID: 162030595
• PubChem CID: 12995109

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0361853
• LogD (pH = 7.4): 4.0361853
• Log P: 4.0361853
• Molar Refractivity: 50.1087 cm^3
• Polarizability: 19.317228 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%