1-acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate

• ChemBase ID: 149023
• Molecular Formular: C12H9BrClNO3
• Molecular Mass: 330.56176
• Monoisotopic Mass: 328.94543283
• SMILES: CC(=O)n1cc(c2c1ccc(c2Cl)Br)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cn(c2c1c(Cl)c(Br)cc2)C(=O)C
• InChI: InChI=1S/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
• InChIKey: DSHQTSIXXYZXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate
• IUPAC Traditional name: 1-acetyl-5-bromo-4-chloroindol-3-yl acetate
• Synonyms: 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate; 5-Bromo-4-chloro-3-indolyl 1,3-diacetate; 5-Bromo-4-chloroindoxyl 1,3-diacetate; 5-溴-4-氯吲哚酚 1,3-二乙酸酯; 5-溴-4-氯-3-吲哚基-1,3-二乙酸酯; 1-乙酰基-5-溴-4-氯吲哚-3-乙酸酯

Database IDs

• CAS Number: 3030-06-6
• EC Number: 221-200-6
• MDL Number: MFCD00040632
• Beilstein Number: 270885
• PubChem SID: 24848376; 162243192
• PubChem CID: 76416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3718753
• LogD (pH = 7.4): 2.3718753
• Log P: 2.3718753
• Molar Refractivity: 69.9748 cm^3
• Polarizability: 28.476028 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 165-166 °C; 165-166°C; 165-168 °C(lit.)

Safety Information

• German water hazard class: 3
• Safety Statements: 22-24/25
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC); 98%; 99%
• Empirical Formula (Hill Notation): C12H9BrClNO3

DETAILS

Sigma Aldrich - 139076

Packaging
1 g in glass bottle
100 mg in glass bottle