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533-17-5 molecular structure
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N-(2-chlorophenyl)acetamide

ChemBase ID: 91786
Molecular Formular: C8H8ClNO
Molecular Mass: 169.60822
Monoisotopic Mass: 169.02944156
SMILES and InChIs

SMILES:
N(c1c(cccc1)Cl)C(=O)C
Canonical SMILES:
CC(=O)Nc1ccccc1Cl
InChI:
InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
InChIKey:
KNVQTRVKSOEHPU-UHFFFAOYSA-N

Cite this record

CBID:91786 http://www.chembase.cn/molecule-91786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-chlorophenyl)acetamide
IUPAC Traditional name
2'-chloroacetanilide
Synonyms
2'-Chloroacetanilide 99+%
2′-Chloroacetanilide
2'-CHLORO ACETANILIDE
N-(2-Chlorophenyl)acetamide
2'-Chloroacetanilide
N-(2-氯苯基)乙酰胺
2'-氯乙酰苯胺
CAS Number
533-17-5
EC Number
208-555-2
MDL Number
MFCD00045169
Beilstein Number
2086967
Merck Index
142111
PubChem SID
162078485
24862215
PubChem CID
10777

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.860745  H Acceptors
H Donor LogD (pH = 5.5) 1.8150009 
LogD (pH = 7.4) 1.8149995  Log P 1.8150009 
Molar Refractivity 45.7258 cm3 Polarizability 17.097187 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85°C expand Show data source
86-88°C expand Show data source
87-89°C expand Show data source
88-90 °C(lit.) expand Show data source
Storage Warning
Irritant 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
Safety Statements
26-37 expand Show data source
26-37/39 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
CH3CONHC6H4Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05223781 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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