1-benzoylisoquinoline

• ChemBase ID: 150440
• Molecular Formular: C16H11NO
• Molecular Mass: 233.26464
• Monoisotopic Mass: 233.08406398
• SMILES: c1ccc(cc1)C(=O)c1c2ccccc2ccn1
• Canonical SMILES: O=C(c1nccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H11NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11H
• InChIKey: MDWCIKACMBMJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoylisoquinoline
• IUPAC Traditional name: 1-benzoylisoquinoline
• Synonyms: 1-Isoquinolinyl phenyl ketone; 1-苯酰基异喹啉

Database IDs

• CAS Number: 16576-23-1
• MDL Number: MFCD00134167
• PubChem SID: 162244601; 24861953
• PubChem CID: 280081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5893238
• LogD (pH = 7.4): 3.5902417
• Log P: 3.5902536
• Molar Refractivity: 70.5548 cm^3
• Polarizability: 28.702095 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H11NO

DETAILS

Sigma Aldrich - 357960

Packaging
1 g in glass bottle