4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl chloride

• ChemBase ID: 63816
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)Cl
• Canonical SMILES: ClC(=O)CCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C12H10ClNO3/c13-10(15)6-3-7-14-11(16)8-4-1-2-5-9(8)12(14)17/h1-2,4-5H,3,6-7H2
• InChIKey: STXHPGKNMJVJKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoyl chloride
• IUPAC Traditional name: 4-(1,3-dioxoisoindol-2-yl)butanoyl chloride
• Synonyms: 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoyl chloride; 1-(2-Phthalimidobutyryl)chloride; 4-(Phthalimid-1-yl)butanoyl chloride; 4-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)butanoyl chloride; N-(4-Chloro-4-oxobutyl)phthalimide; 4-(1,3-dioxoisoindolin-2-yl)butanoyl chloride

Database IDs

• CAS Number: 10314-06-4
• MDL Number: MFCD02656536
• PubChem SID: 162029555
• PubChem CID: 594886

CALCULATED PROPERTIES

• Acid pKa: 19.615423
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.454086
• LogD (pH = 7.4): 1.454086
• Log P: 1.454086
• Molar Refractivity: 63.609 cm^3
• Polarizability: 23.526512 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.006

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%