anisole

• ChemBase ID: 134996
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: c1ccc(cc1)OC
• Canonical SMILES: COc1ccccc1
• InChI: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anisole
• IUPAC Traditional name: anisole
• Synonyms: Methoxy(benzene-d5); Anisole-2,3,4,5,6-d5; 甲氧基(苯-d5); 苯甲醚-2,3,4,5,6-d5

Database IDs

• CAS Number: 50629-14-6
• MDL Number: MFCD00084118
• PubChem SID: 162229271; 24874821
• PubChem CID: 12209349

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8155745
• LogD (pH = 7.4): 1.8155745
• Log P: 1.8155745
• Molar Refractivity: 32.5212 cm^3
• Polarizability: 12.883836 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -37 °C(lit.)
• Boiling Point: 154 °C(lit.)
• Density: 1.040 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2222
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2222 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 113.07 by atom % calculation
• Linear Formula: C6D5OCH3

DETAILS

Sigma Aldrich - 616753

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.