4-hydroxy(2,3,5,6-2H4)benzaldehyde

• ChemBase ID: 134993
• 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-hydroxy(2,3,5,6-^2H₄)benzaldehyde
• IUPAC Traditional name: 4-hydroxy(2,3,5,6-^2H₄)benzaldehyde
• Synonyms: 4-Hydroxybenzaldehyde-2,3,5,6-d4; 对羟基苯甲醛-2,3,5,6-d4

Database IDs

• MDL Number: MFCD00190461
• PubChem SID: 162229268
• PubChem CID: 58066911

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: 12.849192 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+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 126.11 by atom % calculation
• Linear Formula: HO-C6D4-CHO

DETAILS

Sigma Aldrich - 614742

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.