methyl 6-chloropyridine-3-carboxylate

• ChemBase ID: 34836
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(C(=O)OC)cnc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
• InChIKey: RMEDXVIWDFLGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloropyridine-3-carboxylate
• Synonyms: Methyl 6-chloronicotinate; Methyl 6-chloropyridine-3-carboxylate; 6-Chloronicotinic acid methyl ester; Methyl 6-chloronicotinate; Methyl 6-chloro-3-picolinate; Methyl 6-chloronicotinate; Methyl 6-chloropyridine-3-carboxylate; methyl 6-chloropyridine-3-carboxylate; 6-溴烟酸甲酯; 6-氯-3-吡啶甲酸甲酯; 6-氯尼古丁酸甲酯; 6-氯吡啶-3-甲酸甲酯

Database IDs

• CAS Number: 73781-91-6
• MDL Number: MFCD00023420
• Beilstein Number: 128648
• PubChem SID: 160998143; 24882393
• PubChem CID: 254249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.583272
• LogD (pH = 7.4): 1.5832722
• Log P: 1.5832722
• Molar Refractivity: 41.7925 cm^3
• Polarizability: 15.860774 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88°C; 86-90 °C(lit.)
• Hydrophobicity(logP): 1.509

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H317-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 631175

Packaging
5, 25 g in glass bottle