methyl 2,2-dichloropropanoate

• ChemBase ID: 158118
• Molecular Formular: C4H6Cl2O2
• Molecular Mass: 156.99524
• Monoisotopic Mass: 155.97448479
• SMILES: CC(C(=O)OC)(Cl)Cl
• Canonical SMILES: COC(=O)C(Cl)(Cl)C
• InChI: InChI=1S/C4H6Cl2O2/c1-4(5,6)3(7)8-2/h1-2H3
• InChIKey: RDYUJBOUMXIDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dichloropropanoate
• IUPAC Traditional name: methyl 2,2-dichloropropanoate
• Synonyms: Dalapon-methyl; Methyl 2,2-dichloropropionate; Dalapon-methyl; 二氯丙酸甲酯; 茅草枯甲酯; 茅草枯甲酯

Database IDs

• CAS Number: 17640-02-7
• MDL Number: MFCD00144041
• Beilstein Number: 1751091
• PubChem SID: 162252254; 24868858
• PubChem CID: 87207

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6810336
• LogD (pH = 7.4): 1.6810336
• Log P: 1.6810336
• Molar Refractivity: 32.3921 cm^3
• Polarizability: 12.756012 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104 °F; 40 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Linear Formula: CH3CCl2COOCH3

DETAILS

Sigma Aldrich - 45383

Legal Information
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