1-(2-chloropyridin-4-yl)ethan-1-one

• ChemBase ID: 32922
• Molecular Formular: C7H6ClNO
• Molecular Mass: 155.58164
• Monoisotopic Mass: 155.0137915
• SMILES: c1(C(=O)C)cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)C
• InChI: InChI=1S/C7H6ClNO/c1-5(10)6-2-3-9-7(8)4-6/h2-4H,1H3
• InChIKey: ZJCGPQZERFBGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloropyridin-4-yl)ethanone
• Synonyms: 1-(2-Chloropyridin-4-yl)ethanone; 2-Chloro-4-acetylpyridine; 4-Acetyl-2-chloropyridine; 1-(2-chloropyridin-4-yl)ethanone; 1-(2-Chloropyridin-4-yl)ethan-1-one; 4-Acetyl-2-chloropyridine; 1-(2-Chloro-4-pyridinyl)-1-ethanone; 1-(2-chloro-4-pyridinyl)ethanone; 1-(2-chloropyridin-4-yl)ethan-1-one

Database IDs

• CAS Number: 23794-15-2
• MDL Number: MFCD07699406
• PubChem SID: 160996229
• PubChem CID: 13145255

CALCULATED PROPERTIES

• Acid pKa: 15.677524
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1374426
• LogD (pH = 7.4): 1.1374427
• Log P: 1.1374427
• Molar Refractivity: 40.17 cm^3
• Polarizability: 15.123963 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C; 35-40°C; 36 - 38 °C; 37-39°C; 37-40°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.23

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Irritant/Store under Argon
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO

DETAILS

Sigma Aldrich - 734918

Packaging
1 g in glass bottle