1,3-diethyl 2-(3-chloropropyl)propanedioate

• ChemBase ID: 148366
• Molecular Formular: C10H17ClO4
• Molecular Mass: 236.69258
• Monoisotopic Mass: 236.0815367
• SMILES: CCOC(=O)C(CCCCl)C(=O)OCC
• Canonical SMILES: ClCCCC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C10H17ClO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-7H2,1-2H3
• InChIKey: WUOPYKKJFZHTRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(3-chloropropyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(3-chloropropyl)propanedioate
• Synonyms: Diethyl (3-chloropropyl)malonate; (3-Chloropropyl)malonic acid diethyl ester; 3-氯丙基丙二酸二乙酯; (3-氯丙基)丙二酸二乙酯

Database IDs

• CAS Number: 18719-43-2
• EC Number: 000-000-0
• MDL Number: MFCD00009169
• Beilstein Number: 1785711
• PubChem SID: 24848051; 162242542
• PubChem CID: 140413

CALCULATED PROPERTIES

• Acid pKa: 13.448105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0243237
• LogD (pH = 7.4): 2.0243232
• Log P: 2.0243237
• Molar Refractivity: 56.7794 cm^3
• Polarizability: 22.61208 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 102°C/1mm; 136 °C/5 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.101; 1.101 g/mL at 25 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.443(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 23-26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: Cl(CH2)3CH(CO2C2H5)2

DETAILS

Sigma Aldrich - 132446

Packaging
5 g in glass bottle