7-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 141180
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: Cc1ccc2c(c1O)C(=O)CC2
• Canonical SMILES: O=C1CCc2c1c(O)c(cc2)C
• InChI: InChI=1S/C10H10O2/c1-6-2-3-7-4-5-8(11)9(7)10(6)12/h2-3,12H,4-5H2,1H3
• InChIKey: ZASCFLVTYFAIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-hydroxy-6-methyl-2,3-dihydroinden-1-one
• Synonyms: 7-Hydroxy-6-methyl-1-indanone; 7-羟基-6-甲基-1-茚酮

Database IDs

• CAS Number: 68293-31-2
• MDL Number: MFCD09865740
• PubChem SID: 162235415
• PubChem CID: 282219

CALCULATED PROPERTIES

• Acid pKa: 8.945716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6962576
• LogD (pH = 7.4): 2.6843083
• Log P: 2.696412
• Molar Refractivity: 46.7478 cm^3
• Polarizability: 17.542173 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-84 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C10H10O2

DETAILS

Sigma Aldrich - 701858

Packaging
1 g in glass bottle