7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase ID: 67502
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(=O)CCCc2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)CCC2
• InChI: InChI=1S/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3
• InChIKey: GABLTKRIYDNDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC Traditional name: 7-methoxy-3,4-dihydro-2H-naphthalen-1-one
• Synonyms: 7-Methoxy-1-tetralone; 7-methoxy-1,2,3,4-tetrahydronaphthalen-1-one; 7-Methoxy-3,4-dihydro-2H-naphthalen-1-one; 7-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one; 7-Methoxy-1-oxo-tetralin; 7-Methoxy-1-tetralone; 7-甲氧基-1-四氢萘酮; 7-甲氧基-1-萘满酮

Database IDs

• CAS Number: 6836-19-7
• EC Number: 229-916-0
• MDL Number: MFCD00001696
• Beilstein Number: 2208389
• PubChem SID: 24883963; 162033237; 24849744
• PubChem CID: 81276

CALCULATED PROPERTIES

• Acid pKa: 16.552645
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1234534
• LogD (pH = 7.4): 2.1234534
• Log P: 2.1234534
• Molar Refractivity: 50.7899 cm^3
• Polarizability: 19.529516 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Powder
• Melting Point: 56 - 58°C; 59-63 °C; 59-63 °C(lit.); 59-63°C
• Hydrophobicity(logP): 2.345

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - 163368

Packaging
5, 25, 100 g in glass bottle