methyl 3,5-dichloropyridine-4-carboxylate

• ChemBase ID: 139891
• Molecular Formular: C7H5Cl2NO2
• Molecular Mass: 206.0261
• Monoisotopic Mass: 204.96973377
• SMILES: COC(=O)c1c(cncc1Cl)Cl
• Canonical SMILES: COC(=O)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C7H5Cl2NO2/c1-12-7(11)6-4(8)2-10-3-5(6)9/h2-3H,1H3
• InChIKey: DVLQQMUAXUCZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dichloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 3,5-dichloropyridine-4-carboxylate
• Synonyms: Methyl 3,5-dichloroisonicotinate; 3,5-Dichloropyridine-4-carboxylic acid methyl ester; Methyl 3,5-dichloropyridine-4-carboxylate; 3,5-二氯异烟酸甲酯; 甲基-3,5-二氯吡啶-4-羧酸酯; 3,5-二氯吡啶-4-羧酸甲酯

Database IDs

• CAS Number: 773874-72-9
• MDL Number: MFCD06203945
• PubChem SID: 24885501; 162234138
• PubChem CID: 16218341

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9671373
• LogD (pH = 7.4): 1.9671397
• Log P: 1.9671397
• Molar Refractivity: 45.536 cm^3
• Polarizability: 17.826283 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/1 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.244 g/mL at 25 °C
• Refractive Index: n20/D 1.5362

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H5Cl2NO2

DETAILS

Sigma Aldrich - 679577

Packaging
1, 5 g in glass bottle