1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 53599
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1(c2c(CC1)cc(cc2)Br)C(=O)C
• Canonical SMILES: Brc1ccc2c(c1)CCN2C(=O)C
• InChI: InChI=1S/C10H10BrNO/c1-7(13)12-5-4-8-6-9(11)2-3-10(8)12/h2-3,6H,4-5H2,1H3
• InChIKey: WQKQAIXOTCPWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-bromo-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-5-bromoindoline; 1-(5-bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-Acetyl-5-bromoindoline; 1-(5-Bromo-2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-乙酰-5-溴吲哚啉

Database IDs

• CAS Number: 22190-38-1
• EC Number: 000-000-0
• MDL Number: MFCD00056017
• Beilstein Number: 165052
• PubChem SID: 162058362; 24891056
• PubChem CID: 721847

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8836634
• LogD (pH = 7.4): 1.8836634
• Log P: 1.8836634
• Molar Refractivity: 54.9693 cm^3
• Polarizability: 20.962183 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C
• Hydrophobicity(logP): 2.365

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• TSCA Listed: false; 否
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 95%; 97%; 98%

DETAILS

MP Biomedicals - 02154688

Crystalline