(2H3)methyl 2-[(2H)oxy]benzoate

• ChemBase ID: 138246
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: COC(=O)c1ccccc1O
• Canonical SMILES: COC(=O)c1ccccc1O
• InChI: InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
• InChIKey: OSWPMRLSEDHDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl 2-[(^2H)oxy]benzoate
• IUPAC Traditional name: (^2H₃)methyl 2-[(^2H)oxy]benzoate
• Synonyms: Methyl-d3 salicylate-OD; 甲基-d3 水杨酸酯-OD

Database IDs

• CAS Number: 302912-49-8
• MDL Number: MFCD02683466
• PubChem SID: 162232503; 24877771
• PubChem CID: 16216930

CALCULATED PROPERTIES

• Acid pKa: 9.722685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3231316
• LogD (pH = 7.4): 2.3211124
• Log P: 2.3231575
• Molar Refractivity: 40.0642 cm^3
• Polarizability: 15.445622 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8--7 °C(lit.)
• Boiling Point: 222 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.205 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.535(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-22-36/37/38-43-64
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335-H362
• GHS Precautionary statements: P261-P263-P305 + P351 + P338-P342 + P311

Product Information

• Linear Formula: 2-(DO)C6H4CO2CD3

DETAILS

Sigma Aldrich - 530727

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.