1-(6-methoxynaphthalen-2-yl)propan-1-one

• ChemBase ID: 148883
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: CCC(=O)c1ccc2cc(ccc2c1)OC
• Canonical SMILES: CCC(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C14H14O2/c1-3-14(15)12-5-4-11-9-13(16-2)7-6-10(11)8-12/h4-9H,3H2,1-2H3
• InChIKey: LWOTXBQKJLOAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxynaphthalen-2-yl)propan-1-one
• IUPAC Traditional name: 1-(6-methoxynaphthalen-2-yl)propan-1-one
• Synonyms: 6′-Methoxy-2′-propiononaphthone; 6′-甲氧基-2′-丙萘酮

Database IDs

• CAS Number: 2700-47-2
• EC Number: 220-285-7
• MDL Number: MFCD00021645
• PubChem SID: 24863625; 162243055
• PubChem CID: 75913

CALCULATED PROPERTIES

• Acid pKa: 16.613316
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0632346
• LogD (pH = 7.4): 3.0632346
• Log P: 3.0632346
• Molar Refractivity: 64.0011 cm^3
• Polarizability: 25.979334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112 °C(lit.)
• Boiling Point: 212-215 °C/14 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC10H6COC2H5

DETAILS

Sigma Aldrich - 379360

Packaging
5, 25 g in glass bottle