6-methylpyridine-2-carbaldehyde

• ChemBase ID: 15079
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: c1c(nc(cc1)C=O)C
• Canonical SMILES: O=Cc1cccc(n1)C
• InChI: InChI=1S/C7H7NO/c1-6-3-2-4-7(5-9)8-6/h2-5H,1H3
• InChIKey: AHISYUZBWDSPQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 6-methylpyridine-2-carbaldehyde
• Synonyms: 2-Picoline-6-carboxaldehyde; 6-Methylpyridine-2-carboxaldehyde; 6-Methyl-2-pyridinecarboxaldehyde; 6-Methylpicolinaldehyde; 2-Formyl-6-methylpyridine; 6-Methylpyridine-2-carboxaldehyde; 6-甲基吡啶-2-甲醛; 6-甲基吡啶-2-甲醛; 6-甲基-2-吡啶醛

Database IDs

• CAS Number: 112-72-1; 1122-72-1
• EC Number: 214-359-8
• MDL Number: MFCD00006291
• Beilstein Number: 107476
• PubChem SID: 160978386; 24897189
• PubChem CID: 70737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2507986
• LogD (pH = 7.4): 1.273689
• Log P: 1.273989
• Molar Refractivity: 34.6914 cm^3
• Polarizability: 13.092362 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 31-33 °C(lit.); 31-33°C
• Boiling Point: 105-108°C/12mm
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(155°F)
• Refractive Index: 1.527; 1.5270; n20/D 1.527(lit.)

Safety Information

• Storage Warning: IRRITANT, LIGHT SENSITIVE, KEEP COLD; Irritant/Air Sensitive/Light Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7NO

DETAILS

Sigma Aldrich - M78208

Packaging
5, 25 g in glass bottle