anisole

• ChemBase ID: 134551
• Molecular Formular: C7H8O
• Molecular Mass: 109.13047484
• Monoisotopic Mass: 109.06086971
• SMILES: CO[13c]1ccccc1
• Canonical SMILES: CO[13c]1ccccc1
• InChI: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i7+1
• InChIKey: RDOXTESZEPMUJZ-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anisole
• IUPAC Traditional name: anisole
• Synonyms: Methoxy(benzene-1-13C); Anisole-1-13C; 甲氧基(苯-1-13C); 苯甲醚-1-13C

Database IDs

• CAS Number: 154492-88-3
• MDL Number: MFCD01075600
• PubChem SID: 162228827
• PubChem CID: 71308812

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: 12.858547 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.)
• Flash Point: 109.4 °F; 43 °C
• Density: 1.004 g/mL at 25 °C
• Mass Shift: M+1

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: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 2222 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 109.12 by atom % calculation
• Empirical Formula (Hill Notation): 13CC6H8O

DETAILS

Sigma Aldrich - 579777

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.