2-chloropyridine-4-carbaldehyde

• ChemBase ID: 22440
• Molecular Formular: C6H4ClNO
• Molecular Mass: 141.55506
• Monoisotopic Mass: 140.99814143
• SMILES: n1c(cc(C=O)cc1)Cl
• Canonical SMILES: O=Cc1ccnc(c1)Cl
• InChI: InChI=1S/C6H4ClNO/c7-6-3-5(4-9)1-2-8-6/h1-4H
• InChIKey: UFPOSTQMFOYHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-4-carbaldehyde
• IUPAC Traditional name: 2-chloropyridine-4-carbaldehyde
• Synonyms: 2-Chloroisonicotinaldehyde; 2-Chloropyridine-4-carboxaldehyde; 2-Chloroisonicotinaldehyde 97%; 2-Chloro-4-formylpyridine; 2-Chloroisonicotinaldehyde; 2-Chloro-4-pyridinecarboxaldehyde; 2-Chloropyridine-4-carboxaldehyde; 2-Chloro-pyridine-4-carbaldehyde; 2-氯-4-甲酰吡啶; 2-氯异烟醛; 2-氯-4-吡啶甲醛; 2-氯吡啶-4-甲醛

Database IDs

• CAS Number: 101066-61-9
• MDL Number: MFCD06651557
• Beilstein Number: 7986625
• PubChem SID: 160985747
• PubChem CID: 2762994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2922974
• LogD (pH = 7.4): 1.2922976
• Log P: 1.2922976
• Molar Refractivity: 36.3512 cm^3
• Polarizability: 13.296137 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46 °C; 46-49°C; 46-50 °C; 46-50°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-42/43; 36/37/38
• Safety Statements: 23-26-36/37-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: >95%; ≥90%; ≥90.0% (GC); 97%; 98%
• Grade: technical
• Empirical Formula (Hill Notation): C6H4ClNO

DETAILS

Sigma Aldrich - 707333

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 689734

Packaging
500 mg in glass bottle