quinoline-2-carbonyl chloride

• ChemBase ID: 144936
• Molecular Formular: C10H6ClNO
• Molecular Mass: 191.61374
• Monoisotopic Mass: 191.0137915
• SMILES: c1ccc2c(c1)ccc(n2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C10H6ClNO/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H
• InChIKey: WFVMVMAUXYOQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoline-2-carbonyl chloride
• IUPAC Traditional name: quinoline-2-carbonyl chloride
• Synonyms: Quinaldoyl chloride; 喹醛酰氯

Database IDs

• CAS Number: 50342-01-3
• MDL Number: MFCD02683554
• PubChem SID: 24874521; 162239148
• PubChem CID: 2760547

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.707643
• LogD (pH = 7.4): 2.707663
• Log P: 2.7076633
• Molar Refractivity: 50.722 cm^3
• Polarizability: 20.694853 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 96-98 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H6ClNO

DETAILS

Sigma Aldrich - 525928

Packaging
2 g in glass bottle