methyl 5-chloropentanoate

• ChemBase ID: 151091
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: COC(=O)CCCCCl
• Canonical SMILES: ClCCCCC(=O)OC
• InChI: InChI=1S/C6H11ClO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
• InChIKey: JAVHFVJOWIQHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloropentanoate
• IUPAC Traditional name: methyl 5-chloropentanoate
• Synonyms: Methyl 5-chlorovalerate; Methyl 5-chloropentanoate; 5-Chlorovaleric acid methyl ester; Methyl 5-chloropentanoate; 5-氯戊酸甲酯

Database IDs

• CAS Number: 14273-86-0
• MDL Number: MFCD00065274
• PubChem SID: 24848250; 162245249
• PubChem CID: 274413

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4301348
• LogD (pH = 7.4): 1.4301348
• Log P: 1.4301348
• Molar Refractivity: 36.2214 cm^3
• Polarizability: 14.430598 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107 °C/38 mmHg(lit.); 106-107°C/38mm
• Flash Point: 194 °F; 90 °C; 90°C(194°F)
• Density: 1.047; 1.047 g/mL at 25 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.436(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-27-28-36/37/39; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338

Product Information

• Purity: 95+%; 96%; 97%
• Linear Formula: Cl(CH2)4CO2CH3

DETAILS

Sigma Aldrich - 135984

Packaging
25 g in glass bottle