anisole

• ChemBase ID: 135065
• Molecular Formular: C7H8O
• Molecular Mass: 114.09374903
• Monoisotopic Mass: 114.0776439
• SMILES: CO[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: CO[13c]1[13cH][13cH][13cH][13cH][13cH]1
• InChI: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: RDOXTESZEPMUJZ-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anisole
• IUPAC Traditional name: anisole
• Synonyms: Methoxybenzene-13C6; Anisol-13C6; Hichemix MB-13C6; Methyl Phenyl-13C6 Ether; NSC 7920-13C6; Phenoxymethane-13C6; Phenyl-13C6 Methyl Ether; Anisole-13C6; Methoxy(benzene-13C6); Anisole-(ring-13C6); 甲氧基(苯-13C6); 苯甲醚-环-13C6

Database IDs

• CAS Number: 152571-52-3
• MDL Number: MFCD00143618
• PubChem SID: 162229340
• PubChem CID: 46780460

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

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Oil
• Melting Point: -37 °C(lit.)
• Boiling Point: 154 °C(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.049 g/mL at 25 °C
• Mass Shift: M+6

Safety Information

• UN Number: 2222
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• RID/ADR: UN 2222 3/PG 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 114.03 by atom % calculation
• Linear Formula: 13C6H5OCH3

DETAILS

Sigma Aldrich - 606510

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.

Toronto Research Chemicals - A673902

Labelled Anisole. Anisole is used in perfumery.

REFERENCES

• Taylor, J.M., et al.: Toxicol. Appl. Pharmacol., 6, 378 (1964)