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13230-80-3 molecular structure
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2-chloro-N-(1-phenylethyl)acetamide

ChemBase ID: 16528
Molecular Formular: C10H12ClNO
Molecular Mass: 197.66138
Monoisotopic Mass: 197.06074169
SMILES and InChIs

SMILES:
N(C(=O)CCl)C(c1ccccc1)C
Canonical SMILES:
ClCC(=O)NC(c1ccccc1)C
InChI:
InChI=1S/C10H12ClNO/c1-8(12-10(13)7-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,13)
InChIKey:
NCGMICUPYDDHPQ-UHFFFAOYSA-N

Cite this record

CBID:16528 http://www.chembase.cn/molecule-16528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-(1-phenylethyl)acetamide
IUPAC Traditional name
2-chloro-N-(1-phenylethyl)acetamide
Synonyms
2-chloro-N-(1-phenylethyl)acetamide
2-Chloro-N-(1-phenyl-ethyl)-acetamide
CAS Number
13230-80-3
MDL Number
MFCD00040691
PubChem SID
160979835
PubChem CID
222449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 222449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.158364  H Acceptors
H Donor LogD (pH = 5.5) 1.8717796 
LogD (pH = 7.4) 1.871773  Log P 1.8717797 
Molar Refractivity 53.1472 cm3 Polarizability 20.721476 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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