benzene(18O)carbaldehyde

• ChemBase ID: 136194
• Molecular Formular: C7H6O
• Molecular Mass: 108.121701
• Monoisotopic Mass: 108.04611119
• SMILES: c1ccc(cc1)C=[18O]
• Canonical SMILES: [18O]=Cc1ccccc1
• InChI: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i8+2
• InChIKey: HUMNYLRZRPPJDN-PPJXEINESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene(^1^8O)carbaldehyde
• IUPAC Traditional name: benzene(^1^8O)carbaldehyde
• Synonyms: Benzaldehyde-18O; 苯甲醛-18O

Database IDs

• CAS Number: 55076-26-1
• MDL Number: MFCD12546059
• PubChem SID: 162230465
• PubChem CID: 12998379

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: 12.228048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-179 °C
• Density: 1.064 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1990
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22
• Safety Statements: 24
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 1990 9/PG 3

Product Information

• Isotopic Purity: 95 atom % 18O
• Mol. Weight: mol wt 108.06 by atom % calculation
• Empirical Formula (Hill Notation): C7H618O

DETAILS

Sigma Aldrich - 707465

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.