5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]furan-2-carbonyl chloride

• ChemBase ID: 91919
• Molecular Formular: C14H8ClNO4
• Molecular Mass: 289.67062
• Monoisotopic Mass: 289.01418542
• SMILES: o1c(ccc1CN1C(=O)c2c(cccc2)C1=O)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(o1)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C14H8ClNO4/c15-12(17)11-6-5-8(20-11)7-16-13(18)9-3-1-2-4-10(9)14(16)19/h1-6H,7H2
• InChIKey: VXPAGTWHQPHDEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]furan-2-carbonyl chloride
• IUPAC Traditional name: 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carbonyl chloride
• Synonyms: 5-[(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]furan-2-carbonyl chloride; 5-(Phthalimid-1-ylmethyl)-2-furoyl chloride, tech

Database IDs

• MDL Number: MFCD02180387
• PubChem SID: 162078617
• PubChem CID: 2736324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8127326
• LogD (pH = 7.4): 1.8127326
• Log P: 1.8127326
• Molar Refractivity: 72.2072 cm^3
• Polarizability: 26.333471 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-132°C

Safety Information

• Storage Warning: Irritant