5-methoxy-2,3-dihydro-1H-indene

• ChemBase ID: 150556
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: COc1ccc2c(c1)CCC2
• Canonical SMILES: COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C10H12O/c1-11-10-6-5-8-3-2-4-9(8)7-10/h5-7H,2-4H2,1H3
• InChIKey: WPPWEFVZGFJESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-methoxy-2,3-dihydro-1H-indene
• Synonyms: 5-Methoxyindan; 5-甲氧基茚满

Database IDs

• CAS Number: 5111-69-3
• MDL Number: MFCD00012274
• PubChem SID: 24856465; 162244717
• PubChem CID: 228125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.82326
• LogD (pH = 7.4): 2.82326
• Log P: 2.82326
• Molar Refractivity: 45.4024 cm^3
• Polarizability: 17.496147 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 143-145 °C/60 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.023 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.544(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12O

DETAILS

Sigma Aldrich - 272299

Packaging
5, 25 g in glass bottle