2,2-dichloroacetamide

• ChemBase ID: 77209
• Molecular Formular: C2H3Cl2NO
• Molecular Mass: 127.95732
• Monoisotopic Mass: 126.95916908
• SMILES: ClC(C(=O)N)Cl
• Canonical SMILES: ClC(C(=O)N)Cl
• InChI: InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
• InChIKey: WCGGWVOVFQNRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroacetamide
• IUPAC Traditional name: dichloroacetamide
• Synonyms: 2,2-Dichloroacetamide; Dichloroacetamide; 2,2'-DICHLOROACETAMIDE; 2,2-Dichloroacetamide; 2,2-二氯乙酰胺; 二氯乙酰胺

Database IDs

• CAS Number: 683-72-7
• EC Number: 211-674-2
• MDL Number: MFCD00008015
• Beilstein Number: 1743236
• PubChem SID: 24893836; 162042082
• PubChem CID: 12694
• Chemspider ID: 12173
• Wikipedia Title: Dichloroacetamide

CALCULATED PROPERTIES

• Acid pKa: 9.917648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25125483
• LogD (pH = 7.4): 0.25241187
• Log P: 0.25124
• Molar Refractivity: 24.4417 cm^3
• Polarizability: 9.565123 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-101°C; 98 - 100°C; 98-100 °C; 98-100 °C(lit.); 98-100°C
• Boiling Point: 233-234 °C (745 mmHg); 233-234 °C/745 mmHg(lit.); 233-234°C; 233-234°C
• Hydrophobicity(logP): 0.212

Safety Information

• Storage Warning: Irritant
• RTECS: AB6475000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38; R36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39; S26 S37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: Cl2CHCONH2

DETAILS

MP Biomedicals - 05207130

MP Biomedicals Rare Chemical collection