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

• ChemBase ID: 135954
• Molecular Formular: C7H5BrO
• Molecular Mass: 185.018
• Monoisotopic Mass: 183.95237678
• SMILES: c1cc(ccc1C=O)Br
• Canonical SMILES: O=Cc1ccc(cc1)Br
• InChI: InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: ZRYZBQLXDKPBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo(2,3,5,6-^2H₄)benzaldehyde
• IUPAC Traditional name: 4-bromo(2,3,5,6-^2H₄)benzaldehyde
• Synonyms: 4-Bromobenz-2,3,5,6-d4-aldehyde; 4-溴苯甲醛-2,3,5,6-d4

Database IDs

• MDL Number: MFCD08702880
• PubChem SID: 162230225
• PubChem CID: 71309509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4545007
• LogD (pH = 7.4): 2.4545007
• Log P: 2.4545007
• Molar Refractivity: 40.2648 cm^3
• Polarizability: 15.069101 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.)
• Mass Shift: M+4

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 188.96 by atom % calculation
• Linear Formula: BrC6D4CHO

DETAILS

Sigma Aldrich - 614718

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.