4-methoxy(3-2H)benzaldehyde

• ChemBase ID: 135956
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1cc(ccc1OC)C=O
• Canonical SMILES: COc1ccc(cc1)C=O
• InChI: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
• InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy(3-^2H)benzaldehyde
• IUPAC Traditional name: 4-methoxy(3-^2H)benzaldehyde
• Synonyms: 4-Methoxybenz-3-d1-aldehyde; 4-甲氧基苯-3-d1-甲醛

Database IDs

• MDL Number: MFCD08702889
• PubChem SID: 162230227
• PubChem CID: 71309511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5280769
• LogD (pH = 7.4): 1.5280769
• Log P: 1.5280769
• Molar Refractivity: 39.1052 cm^3
• Polarizability: 14.743132 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248 °C(lit.)
• Density: 1.127 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 137.15 by atom % calculation
• Empirical Formula (Hill Notation): C8DH7O2

DETAILS

Sigma Aldrich - 616591

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.