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683-72-7 molecular structure
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2,2-dichloroacetamide

ChemBase ID: 77209
Molecular Formular: C2H3Cl2NO
Molecular Mass: 127.95732
Monoisotopic Mass: 126.95916908
SMILES and InChIs

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

Cite this record

CBID:77209 http://www.chembase.cn/molecule-77209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

CALCULATED PROPERTIES

JChem
Acid pKa 9.917648  H Acceptors
H Donor LogD (pH = 5.5) 0.25125483 
LogD (pH = 7.4) 0.25241187  Log P 0.25124 
Molar Refractivity 24.4417 cm3 Polarizability 9.565123 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-101°C expand Show data source
98 - 100°C expand Show data source
98-100 °C expand Show data source
98-100 °C(lit.) expand Show data source
98-100°C expand Show data source
Boiling Point
233-234 °C (745 mmHg) expand Show data source
233-234 °C/745 mmHg(lit.) expand Show data source
233-234°C expand Show data source
233-234°C expand Show data source
Hydrophobicity(logP)
0.212 expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
AB6475000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
R36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
S:20-25-26-37/39 expand Show data source
S26 S37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Cl2CHCONH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 05207130 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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