2-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 42748
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2c(C=O)cccc2)CCOCC1
• Canonical SMILES: O=Cc1ccccc1N1CCOCC1
• InChI: InChI=1S/C11H13NO2/c13-9-10-3-1-2-4-11(10)12-5-7-14-8-6-12/h1-4,9H,5-8H2
• InChIKey: GTTAEWVBVHSDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 2-(morpholin-4-yl)benzaldehyde
• Synonyms: 2-Morpholinobenzenecarbaldehyde; 4-(2-Formylphenyl)morpholine; 2-(Morpholin-4-yl)benzaldehyde 97%; 2-(4-Morpholinyl)-benzaldehyde; 2-(Morpholin-4-yl)benzaldehyde; 2-morpholinobenzaldehyde; 2-morpholin-4-ylbenzaldehyde; 2-Morpholin-4-yl-benzaldehyde

Database IDs

• CAS Number: 58028-76-5
• MDL Number: MFCD00662562
• PubChem SID: 162047511
• PubChem CID: 2737010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5752914
• LogD (pH = 7.4): 1.5752915
• Log P: 1.5752915
• Molar Refractivity: 56.1451 cm^3
• Polarizability: 20.69114 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-48°C; 47 - 48°C; Oil
• Boiling Point: 162°C/12mm
• Hydrophobicity(logP): 1.669

Safety Information

• Storage Condition: Store under N2
• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%

DETAILS

Toronto Research Chemicals - M723760

Benzaldehyde derivative.