(2,3,4,5,6-2H5)benzaldehyde

• ChemBase ID: 150141
• Molecular Formular: C7H6O
• Molecular Mass: 106.12194
• Monoisotopic Mass: 106.04186481
• SMILES: c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccccc1
• InChI: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
• InChIKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5,6-^2H₅)benzaldehyde
• IUPAC Traditional name: (2,3,4,5,6-^2H₅)benzaldehyde
• Synonyms: Benzaldehyde-2,3,4,5,6-d5; 苯甲醛-2,3,4,5,6-d5

Database IDs

• CAS Number: 14132-51-5
• MDL Number: MFCD00046149
• PubChem SID: 162244303; 24872332
• PubChem CID: 11159309

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6857482
• LogD (pH = 7.4): 1.6857482
• Log P: 1.6857482
• Molar Refractivity: 32.642 cm^3
• Polarizability: 12.252859 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26 °C(lit.)
• Boiling Point: 178-179 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.094 g/mL at 25 °C
• Refractive Index: n20/D 1.545(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1990
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 1990 9/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 111.11 by atom % calculation
• Linear Formula: C6D5CHO

DETAILS

Sigma Aldrich - 488119

Packaging
5 g in ampule
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.