phenyl(2H)formaldehyde

• ChemBase ID: 149640
• Molecular Formular: C7H6O
• Molecular Mass: 106.12194
• Monoisotopic Mass: 106.04186481
• SMILES: C(=O)c1ccccc1
• 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: phenyl(^2H)formaldehyde
• IUPAC Traditional name: phenyl(^2H)formaldehyde
• Synonyms: Benz(aldehyde-d); Benzaldehyde-α-d1; Benzaldehyde-d; 苯甲醛-d; 苯甲醛-α-d1

Database IDs

• CAS Number: 3592-47-0
• MDL Number: MFCD00084120
• PubChem SID: 162243803; 24872335
• PubChem CID: 10887848

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

• Melting Point: -26 °C(lit.); -26°C
• Boiling Point: 178-179 °C(lit.); 178-179°C
• Flash Point: 147.2 °F; 63°C(145°F); 64 °C
• Density: 1.055; 1.055 g/mL at 25 °C
• Refractive Index: 1.5450; n20/D 1.545(lit.)
• Mass Shift: M+1

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• UN Number: 1990; UN1990
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22
• Safety Statements: 24
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H227; H302-H312-H315-H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311; P262
• RID/ADR: UN 1990 9/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 107.12 by atom % calculation
• Linear Formula: C6H5CDO

DETAILS

Sigma Aldrich - 488135

Packaging
1 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.