7-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 141939
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: Cc1ccc(c2c1CCC2=O)O
• Canonical SMILES: O=C1CCc2c1c(O)ccc2C
• InChI: InChI=1S/C10H10O2/c1-6-2-4-8(11)10-7(6)3-5-9(10)12/h2,4,11H,3,5H2,1H3
• InChIKey: FXEWVKMVYBQMET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-2,3-dihydroinden-1-one
• Synonyms: 7-Hydroxy-4-methyl-1-indanone; 7-羟基-4-甲基-1-茚酮

Database IDs

• CAS Number: 67901-82-0
• MDL Number: MFCD07369719
• PubChem SID: 162236171; 24882708
• PubChem CID: 12436244

CALCULATED PROPERTIES

• Acid pKa: 8.937582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6962547
• LogD (pH = 7.4): 2.6840827
• Log P: 2.696412
• Molar Refractivity: 46.7478 cm^3
• Polarizability: 17.540865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-112 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 635006

Packaging
1 g in glass bottle