1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 61451
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: c12c(NC(=O)CC1)cccc2
• Canonical SMILES: O=C1CCc2c(N1)cccc2
• InChI: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
• InChIKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 3,4-dihydro-1H-quinolin-2-one
• Synonyms: 2-Oxo-1,2,3,4-tetrahydroquinoline; 3,4-Dihydrocarbostyril; 3,4-Dihydroquinolin-2(1H)-one 97%; Hydrocarbostyril; 3,4-Dihydro-2(1H)-quinolinone; 3,4-Dihydroquinolin-2(1H)-one; 1,2,3,4-tetrahydroquinolin-2-one; 氢化喹诺酮; 3,4-二氢-2(1H)-喹啉酮

Database IDs

• CAS Number: 553-03-7
• MDL Number: MFCD00016722
• PubChem SID: 24866044; 162027192
• PubChem CID: 64796

CALCULATED PROPERTIES

• Acid pKa: 13.882526
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5166188
• LogD (pH = 7.4): 1.5166187
• Log P: 1.5166188
• Molar Refractivity: 44.1859 cm^3
• Polarizability: 16.315819 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167 °C(lit.); 165-167°C; 166 - 167°C
• Hydrophobicity(logP): 1.296

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-43
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C9H9NO

DETAILS

Sigma Aldrich - 415936

Packaging
1, 10 g in glass bottle