5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 141504
• Molecular Formular: C7H4BrClN2
• Molecular Mass: 231.47706
• Monoisotopic Mass: 229.92463782
• SMILES: c1c(cnc2c1c(c[nH]2)Cl)Br
• Canonical SMILES: Brc1cnc2c(c1)c(Cl)c[nH]2
• InChI: InChI=1S/C7H4BrClN2/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,(H,10,11)
• InChIKey: DRLODJQNNSYVRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 5-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 5-Bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine; 5-Bromo-3-chloro-7-azaindole; 5-Bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine; 5-溴-3-氯-1H-吡咯并[2,3-b]吡啶; 5-溴-3-氯-7-氮杂吲哚

Database IDs

• CAS Number: 951626-91-8
• MDL Number: MFCD09817420
• PubChem SID: 162235738
• PubChem CID: 45790372

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 13.779216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5945063
• LogD (pH = 7.4): 2.5945935
• Log P: 2.5945947
• Molar Refractivity: 47.3678 cm^3
• Polarizability: 18.741972 Å^3
• Polar Surface Area: 28.68 Å^2

PROPERTIES

Physical Property

• Melting Point: 216-220 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C7H4BrClN2

DETAILS

Sigma Aldrich - 702315

Packaging
1 g in glass bottle