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

• ChemBase ID: 15451
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1(c(cc2c(c1)CCC2)OC)C=O
• Canonical SMILES: COc1cc2CCCc2cc1C=O
• InChI: InChI=1S/C11H12O2/c1-13-11-6-9-4-2-3-8(9)5-10(11)7-12/h5-7H,2-4H2,1H3
• InChIKey: DWWCZKVBNWJJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1H-indene-5-carbaldehyde
• IUPAC Traditional name: 6-methoxy-2,3-dihydro-1H-indene-5-carbaldehyde
• Synonyms: 6-Methoxy-5-indanecarbaldehyde; 6-Methoxyindane-5-carbaldehyde; 6-Methoxyindan-5-carbaldehyde; 6-methoxyindane-5-carbaldehyde

Database IDs

• CAS Number: 73615-83-5
• MDL Number: MFCD06248004
• PubChem SID: 160978758
• PubChem CID: 3159685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5357625
• LogD (pH = 7.4): 2.5357625
• Log P: 2.5357625
• Molar Refractivity: 51.9864 cm^3
• Polarizability: 19.377996 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C11H12O2

DETAILS

Sigma Aldrich - CBR00534

Other Notes
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Legal Information
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