1-methoxy-4-methyl(2H4)benzene

• ChemBase ID: 134994
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1cc(ccc1C)OC
• Canonical SMILES: COc1ccc(cc1)C
• InChI: InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
• InChIKey: CHLICZRVGGXEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-methyl(^2H₄)benzene
• IUPAC Traditional name: 1-methoxy-4-methyl(^2H₄)benzene
• Synonyms: 4-Methylanisole-2,3,5,6-d4; 对甲基苯甲醚-2,3,5,6-d4

Database IDs

• MDL Number: MFCD01074241
• PubChem SID: 162229269
• PubChem CID: 71309023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.328996
• LogD (pH = 7.4): 2.328996
• Log P: 2.328996
• Molar Refractivity: 37.5624 cm^3
• Polarizability: 14.645968 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 174 °C(lit.)
• Density: 1.0 g/mL at 25 °C(lit.)
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 126.12 by atom % calculation(lit.)

DETAILS

Sigma Aldrich - 616761

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.