(2H3)methoxybenzene

• ChemBase ID: 136861
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: COc1ccccc1
• 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: (^2H₃)methoxybenzene
• IUPAC Traditional name: (^2H₃)methoxybenzene
• Synonyms: Methoxy-d3-benzene; Anisole-(methyl-d3); 甲氧基-d3-苯; 苯甲醚-甲基-d3

Database IDs

• CAS Number: 4019-63-0
• MDL Number: MFCD00074930
• PubChem SID: 162231128; 24859941
• PubChem CID: 12209347

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: 12.859638 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: 125.6 °F; 52 °C
• Density: 1.023 g/mL at 25 °C
• Refractive Index: n20/D 1.5164(lit.)
• Vapor Pressure: 5.25 mmHg ( 50 °C)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2222
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22
• Safety Statements: 16-23-24/25
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• RID/ADR: UN 2222 3/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 111.13 by atom % calculation
• Linear Formula: C6H5OCD3

DETAILS

Sigma Aldrich - 331228

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.