5-(2-chloroacetyl)-2,3-dihydro-1H-indole-1-carbaldehyde

• ChemBase ID: 257000
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: N1(c2c(cc(C(=O)CCl)cc2)CC1)C=O
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCN2C=O
• InChI: InChI=1S/C11H10ClNO2/c12-6-11(15)9-1-2-10-8(5-9)3-4-13(10)7-14/h1-2,5,7H,3-4,6H2
• InChIKey: LLCRAYZJRHFGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)-2,3-dihydro-1H-indole-1-carbaldehyde
• IUPAC Traditional name: 5-(2-chloroacetyl)-2,3-dihydroindole-1-carbaldehyde
• Synonyms: 5-(chloroacetyl)indoline-1-carbaldehyde

Database IDs

• MDL Number: MFCD11505378
• PubChem SID: 164312910
• PubChem CID: 39869781

CALCULATED PROPERTIES

• Acid pKa: 15.361895
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1612034
• LogD (pH = 7.4): 1.1612034
• Log P: 1.1612034
• Molar Refractivity: 58.012 cm^3
• Polarizability: 21.911198 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.079

Product Information

• Purity: 95%