2-(3-bromopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 89099
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: N1(C(=O)c2ccccc2C1=O)CCCBr
• Canonical SMILES: BrCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C11H10BrNO2/c12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2
• InChIKey: VKJCJJYNVIYVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: N-(3-bromopropyl)phthalimide
• Synonyms: 2-(3-Bromoprop-1-yl)-1H-isoindole-1,3(2H)-dione; 2-(3-Bromoprop-1-yl)isoindoline-1,3-dione; N-(3-Bromoprop-1-yl)phthalimide; N-(3-Bromopropyl)phthalimide; 2-(3-bromopropyl)isoindoline-1,3-dione; γ-BROMOPROPYLPHTHALIMIDE; 2-(3-bromopropyl)-1H-isoindole-1,3(2H)-dione; N-(3-溴丙基)邻苯二甲酰亚胺; N-(3-溴苄基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 5460-29-7
• EC Number: 226-738-5
• MDL Number: MFCD00005904
• Beilstein Number: 157547
• PubChem SID: 162075984; 24892035; 24851006
• PubChem CID: 21611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8270439
• LogD (pH = 7.4): 1.8270439
• Log P: 1.8270439
• Molar Refractivity: 61.4037 cm^3
• Polarizability: 22.466112 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74 °C; 72-74 °C(lit.); 72-74°C; 72-75°C; 74 - 76°C
• Hydrophobicity(logP): 2.575

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (AT); 95%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C11H10BrNO2

DETAILS

MP Biomedicals - 05204793

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B80003

Packaging
25, 100 g in poly bottle

REFERENCES

• Reaction with sec-amines gives, after hydrazinolysis, N,N-dialkyl-1,3-propanediamines: Org. Synth. Coll., 3, 256 (1955).