methyl 6-chloro-6-oxohexanoate

• ChemBase ID: 10005
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: C(=O)(Cl)CCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCC(=O)Cl
• InChI: InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3
• InChIKey: HDLGIEZOMYJKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-6-oxohexanoate
• IUPAC Traditional name: methyl 6-chloro-6-oxohexanoate
• Synonyms: Methyl adipoyl chloride; Methyl 6-chloro-6-oxocaproate; Methyl 5-(chloroformyl)valerate; 6-Methoxy-6-oxohexanoyl chloride; Methyl 6-chloro-6-oxohexanoate 96%; Adipic acid monomethyl ester chloride; Methyl adipoyl chloride; mono-Methyl adipoyl chloride; 甲基脂肪酰氯; 5-(氯甲酰)戊酸甲酯; 6-氯-6-氧己酸甲酯; 己二酸单甲酯氯化物; 单甲基脂肪酰氯

Database IDs

• CAS Number: 35444-44-1
• EC Number: 252-569-1
• MDL Number: MFCD00013661
• Beilstein Number: 1766187
• PubChem SID: 24845241; 24882949; 160973312
• PubChem CID: 520737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.169878
• LogD (pH = 7.4): 1.169878
• Log P: 1.169878
• Molar Refractivity: 41.3666 cm^3
• Polarizability: 16.437155 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76 °C/0.8 mmHg(lit.); 76°C/0.8mm; 76°C/0.8mm
• Flash Point: >110 °C; >230 °F
• Density: 1.05; 1.050; 1.148 g/mL at 25 °C(lit.); 1.149 g/mL at 20 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.447; n20/D 1.4470(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-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 3

Product Information

• Purity: ≥97.0% (AT); 96%; 97%
• Grade: purum
• Linear Formula: CH3OCO(CH2)4COCl; ClCO(CH2)4COOCH3

DETAILS

Sigma Aldrich - 638560

Packaging
5 g in glass bottle