6-chloropyridine-3-carbaldehyde

• ChemBase ID: 18444
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: n1c(Cl)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)Cl
• InChI: InChI=1S/C6H4ClNO/c7-6-2-1-5(4-9)3-8-6/h1-4H
• InChIKey: AFWWKZCPPRPDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-chloropyridine-3-carbaldehyde
• Synonyms: 6-Chloropyridine-3-carboxaldehyde; 6-chloropyridine-3-carbaldehyde; 6-Chloronicotinaldehyde; 6-Chloropyridine-3-carboxaldehyde; 2-Chloro-5-formylpyridine; 6-Chloronicotinaldehyde 97%; 6-Chloro-pyridine-3-carbaldehyde; 6-Chloronicotinaldehyde; 6-Chloropyridine-3-carboxaldehyde; 6-氯烟醛; 6-氯吡啶-3-甲醛

Database IDs

• CAS Number: 23100-12-1
• MDL Number: MFCD03095223
• PubChem SID: 24881617; 160981751
• PubChem CID: 2764053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2922965
• LogD (pH = 7.4): 1.2922976
• Log P: 1.2922976
• Molar Refractivity: 36.3512 cm^3
• Polarizability: 13.297282 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C; 77-81 °C(lit.); 77-81°C; 78 - 82 °C
• Hydrophobicity(logP): 1.333

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4ClNO

DETAILS

Sigma Aldrich - 596175

Packaging
1, 5 g in glass bottle