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

• ChemBase ID: 42856
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: c12c([nH]cc1Cl)nccc2
• Canonical SMILES: Clc1c[nH]c2c1cccn2
• InChI: InChI=1S/C7H5ClN2/c8-6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,9,10)
• InChIKey: PKFDDUMFTQHVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80235-01-4
• MDL Number: MFCD08272228
• PubChem SID: 162047619
• PubChem CID: 11693933

CALCULATED PROPERTIES

• Acid pKa: 14.092054
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8196654
• LogD (pH = 7.4): 1.8257636
• Log P: 1.8258421
• Molar Refractivity: 39.745 cm^3
• Polarizability: 15.858406 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C; 169-173 °C; 169-173°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• 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: 26-39
• TSCA Listed: false
• 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%; 97%
• Empirical Formula (Hill Notation): C7H5ClN2

DETAILS

Sigma Aldrich - 692557

Packaging
1 g in glass bottle