1-methoxy-4-(prop-1-en-2-yl)benzene

• ChemBase ID: 83251
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: O(c1ccc(cc1)C(=C)C)C
• Canonical SMILES: COc1ccc(cc1)C(=C)C
• InChI: InChI=1S/C10H12O/c1-8(2)9-4-6-10(11-3)7-5-9/h4-7H,1H2,2-3H3
• InChIKey: XCTSGGVBLWBSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(prop-1-en-2-yl)benzene
• IUPAC Traditional name: 1-methoxy-4-(prop-1-en-2-yl)benzene
• Synonyms: 1-Isopropenyl-4-methoxybenzene

Database IDs

• CAS Number: 1712-69-2
• MDL Number: MFCD09414742
• PubChem SID: 162070370
• PubChem CID: 259414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8516712
• LogD (pH = 7.4): 2.8516712
• Log P: 2.8516712
• Molar Refractivity: 46.4895 cm^3
• Polarizability: 18.239012 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C
• Boiling Point: 130°C/1.5mm
• Density: 0.986

Safety Information

• Storage Warning: Irritant