methyl 2-(naphthalen-2-yloxy)acetate

• ChemBase ID: 157760
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: COC(=O)COc1ccc2ccccc2c1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H12O3/c1-15-13(14)9-16-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3
• InChIKey: AMURPBCUFDCTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(naphthalen-2-yloxy)acetate
• IUPAC Traditional name: methyl 2-(naphthalen-2-yloxy)acetate
• Synonyms: Methyl (2-naphthoxy)acetate; (2-萘氧基)乙酸甲酯

Database IDs

• CAS Number: 1929-87-9
• EC Number: 217-684-3
• MDL Number: MFCD00142951
• Beilstein Number: 3281392
• PubChem SID: 24869309; 162251897
• PubChem CID: 612186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4289286
• LogD (pH = 7.4): 2.4289286
• Log P: 2.4289286
• Molar Refractivity: 59.8251 cm^3
• Polarizability: 24.805443 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AI9690000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H12O3

DETAILS

Sigma Aldrich - 45736

Legal Information
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