methyl 2-chloropyridine-4-carboxylate

• ChemBase ID: 13759
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: C(=O)(c1cc(ncc1)Cl)OC
• Canonical SMILES: COC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3
• InChIKey: KKOUHTMLFUAAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-chloropyridine-4-carboxylate
• Synonyms: Methyl 2-chloroisonicotinate; Methyl 2-chloropyridine-4-carboxylate; Methyl 2-chloroisonicotinate; Methyl 2-chloropyridine-4-carboxylate; 2-氯异烟酸甲酯; 2-氯吡啶-4-甲酸甲酯

Database IDs

• CAS Number: 58481-11-1
• MDL Number: MFCD01765409
• PubChem SID: 24884484; 160977066
• PubChem CID: 2736842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5832717
• LogD (pH = 7.4): 1.5832722
• Log P: 1.5832722
• Molar Refractivity: 41.7925 cm^3
• Polarizability: 15.858323 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C; 28-30°CC; 31 - 33°C; 32-36 °C; 34 - 35 °C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 1.509

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 660604

Packaging
1, 5 g in glass bottle