(phenoxymethyl)(2H2)methanol

• ChemBase ID: 134989
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: C(COc1ccccc1)O
• Canonical SMILES: OCCOc1ccccc1
• InChI: InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2
• InChIKey: QCDWFXQBSFUVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (phenoxymethyl)(^2H₂)methanol
• IUPAC Traditional name: (phenoxymethyl)(^2H₂)methanol
• Synonyms: 2-Phenoxyethanol-1,1-d2; 2-苯氧乙醇-1,1-d2

Database IDs

• CAS Number: 21273-38-1
• MDL Number: MFCD01861677
• PubChem SID: 162229264
• PubChem CID: 71309019

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1254725
• LogD (pH = 7.4): 1.1254725
• Log P: 1.1254725
• Molar Refractivity: 38.8135 cm^3
• Polarizability: 15.304394 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 140.15 by atom % calculation
• Linear Formula: C6H5OCH2CD2OH

DETAILS

Sigma Aldrich - 615730

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.