methyl 4-chloro-4-oxobutanoate

• ChemBase ID: 34888
• Molecular Formular: C5H7ClO3
• Molecular Mass: 150.56028
• Monoisotopic Mass: 150.00837176
• SMILES: C(=O)(Cl)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)Cl
• InChI: InChI=1S/C5H7ClO3/c1-9-5(8)3-2-4(6)7/h2-3H2,1H3
• InChIKey: SRXOJMOGPYFZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-4-oxobutanoate
• IUPAC Traditional name: methyl 4-chloro-4-oxobutanoate
• Synonyms: Methyl 4-chloro-4-oxobutanoate; Methyl 4-chloro-4-oxobutyrate; 3-(Carbomethoxy)propionyl chloride; Methyl 3-(chloroformyl)propionate; Methyl succinyl chloride; Succinic acid monomethylester chloride; Methyl succinyl chloride; 3-(氯甲酰)丙酸甲酯; 3-(甲氧羰基)丙酰氯; 丁二酸单甲酯酰氯; 甲基琥珀酰氯; 甲基琥珀酰氯

Database IDs

• CAS Number: 1490-25-1
• EC Number: 216-077-0
• MDL Number: MFCD00000750
• Beilstein Number: 970397
• PubChem SID: 24892344; 160998195; 24848515
• PubChem CID: 73888

CALCULATED PROPERTIES

• Acid pKa: 17.067024
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28074074
• LogD (pH = 7.4): 0.28074074
• Log P: 0.28074074
• Molar Refractivity: 32.1646 cm^3
• Polarizability: 12.818032 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 58-65 °C/3 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 1.223 g/mL at 25 °C(lit.); 1.230 g/mL at 20 °C
• Refractive Index: n20/D 1.44(lit.); n20/D 1.440

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: CH3OCOCH2CH2COCl

DETAILS

Sigma Aldrich - C11049

Packaging
5, 25, 100 g in glass bottle