methyl 5-chloro-5-oxopentanoate

• ChemBase ID: 112853
• Molecular Formular: C6H9ClO3
• Molecular Mass: 164.58686
• Monoisotopic Mass: 164.02402183
• SMILES: COC(=O)CCCC(=O)Cl
• Canonical SMILES: COC(=O)CCCC(=O)Cl
• InChI: InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3
• InChIKey: JCAZSWWHFJVFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-5-oxopentanoate
• IUPAC Traditional name: methyl 5-chloro-5-oxopentanoate
• Synonyms: Methyl 4-chloroformylbutyrate; Methyl 5-chloro-5-oxovalerate; CARBOMETHOXY BUTYRYL CHLORIDE; methyl 5-chloro-5-oxopentanoate; Methyl 4-(chloroformyl)butyrate; Methyl 5-chloro-5-oxovalerate; Methyl glutaryl chloride; Glutaric acid monomethyl ester chloride; 5-氯-5-氧戊酸甲酯; 4-(氯甲酰)丁酸甲酯; 5-氯-5-氧戊酸甲酯; 甲基戊二酰氯; 4-氯甲酰基丁酸甲酯

Database IDs

• CAS Number: 1501-26-4
• EC Number: 216-115-6
• MDL Number: MFCD00000756
• Beilstein Number: 1762383
• PubChem SID: 162098355; 24896853
• PubChem CID: 73916

CALCULATED PROPERTIES

• Acid pKa: 19.357754
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7253094
• LogD (pH = 7.4): 0.7253094
• Log P: 0.7253094
• Molar Refractivity: 36.7656 cm^3
• Polarizability: 14.624088 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C/15mm; 110 °C/17 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.191 g/mL at 25 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.445; n20/D 1.445(lit.)
• Partition Coefficient: 1.082

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (AT); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: ClCO(CH2)3COOCH3

DETAILS

MP Biomedicals - 05226166

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M35355

Packaging
10, 50 g in glass bottle