5-chloro-2-(prop-2-yn-1-yloxy)benzaldehyde

• ChemBase ID: 42645
• Molecular Formular: C10H7ClO2
• Molecular Mass: 194.61438
• Monoisotopic Mass: 194.01345714
• SMILES: c1(c(ccc(c1)Cl)OCC#C)C=O
• Canonical SMILES: C#CCOc1ccc(cc1C=O)Cl
• InChI: InChI=1S/C10H7ClO2/c1-2-5-13-10-4-3-9(11)6-8(10)7-12/h1,3-4,6-7H,5H2
• InChIKey: JPOACCUDQZMTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(prop-2-yn-1-yloxy)benzaldehyde
• IUPAC Traditional name: 5-chloro-2-(prop-2-yn-1-yloxy)benzaldehyde
• Synonyms: 5-Chloro-2-(2-propynyloxy)benzenecarbaldehyde

Database IDs

• CAS Number: 224317-64-0
• MDL Number: MFCD03001306
• PubChem SID: 162047408
• PubChem CID: 2764530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3602047
• LogD (pH = 7.4): 2.3602047
• Log P: 2.3602047
• Molar Refractivity: 51.4902 cm^3
• Polarizability: 19.208809 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76 °C; 74-76°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%