(4-methoxyphenyl)(2H)formaldehyde

• ChemBase ID: 136272
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(=O)c1ccc(cc1)OC
• 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-methoxyphenyl)(^2H)formaldehyde
• IUPAC Traditional name: (4-methoxyphenyl)(^2H)formaldehyde
• Synonyms: p-Anisaldehyde-α-d1; 4-Methoxybenzaldehyde-α-d1; 对茴香醛-α-d1; 对甲氧基苯甲醛-α-d1

Database IDs

• CAS Number: 19486-71-6
• MDL Number: MFCD00084156
• PubChem SID: 24881257; 162230543
• PubChem CID: 11252044

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: 14.741805 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.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.127 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 137.15 by atom % calculation
• Empirical Formula (Hill Notation): C8DH7O2

DETAILS

Sigma Aldrich - 589861

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.