{4-[(2H)oxy](2H4)phenyl}(2H)formaldehyde

• ChemBase ID: 134698
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: c1cc(ccc1C=O)O
• Canonical SMILES: O=Cc1ccc(cc1)O
• InChI: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
• InChIKey: RGHHSNMVTDWUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(^2H)oxy](^2H₄)phenyl}(^2H)formaldehyde
• IUPAC Traditional name: {4-[(^2H)oxy](^2H₄)phenyl}(^2H)formaldehyde
• Synonyms: 4-Hydroxybenzaldehyde-d6; 对羟基苯甲醛-d6

Database IDs

• CAS Number: 284474-48-2
• MDL Number: MFCD00190462
• PubChem SID: 162228974
• PubChem CID: 71308870

CALCULATED PROPERTIES

• Acid pKa: 7.320724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3757128
• LogD (pH = 7.4): 1.0431234
• Log P: 1.3821828
• Molar Refractivity: 34.6229 cm^3
• Polarizability: 12.928797 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 128.16 by atom % calculation
• Linear Formula: DO-C6D4-CDO

DETAILS

Sigma Aldrich - 588652

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.