7-methoxy-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 78116
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: O=C1c2c(cccc2CC1)OC
• Canonical SMILES: COc1cccc2c1C(=O)CC2
• InChI: InChI=1S/C10H10O2/c1-12-9-4-2-3-7-5-6-8(11)10(7)9/h2-4H,5-6H2,1H3
• InChIKey: CZXBVBATQPHSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-methoxy-2,3-dihydroinden-1-one
• Synonyms: 7-methoxy-2,3-dihydro-1H-inden-1-one; 2,3-Dihydro-7-methoxy-1H-inden-1-one; 7-Methoxyindan-1-one; 7-Methoxy-1-indanone; 7-甲氧基-1-茚酮

Database IDs

• CAS Number: 34985-41-6
• MDL Number: MFCD07784339
• PubChem SID: 24881573; 162042938
• PubChem CID: 288143

CALCULATED PROPERTIES

• Acid pKa: 15.6527605
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6788847
• LogD (pH = 7.4): 1.6788847
• Log P: 1.6788847
• Molar Refractivity: 46.1889 cm^3
• Polarizability: 17.68969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 99 - 102°C; 99-102 °C; 99-102°C
• Hydrophobicity(logP): 1.936

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 595349

Packaging
1 g in glass bottle