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40023-02-7 molecular structure
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2-chloro-N-[(3-methoxyphenyl)methyl]acetamide

ChemBase ID: 31174
Molecular Formular: C10H12ClNO2
Molecular Mass: 213.66078
Monoisotopic Mass: 213.05565631
SMILES and InChIs

SMILES:
C(=O)(NCc1cc(OC)ccc1)CCl
Canonical SMILES:
ClCC(=O)NCc1cccc(c1)OC
InChI:
InChI=1S/C10H12ClNO2/c1-14-9-4-2-3-8(5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
InChIKey:
JFXGGZWVOFOWRL-UHFFFAOYSA-N

Cite this record

CBID:31174 http://www.chembase.cn/molecule-31174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
IUPAC Traditional name
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
Synonyms
2-Chloro-N-(3-methoxy-benzyl)-acetamide
2-chloro-N-(3-methoxybenzyl)acetamide
CAS Number
40023-02-7
MDL Number
MFCD06372763
PubChem SID
160994481
PubChem CID
4839545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4839545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.812733  H Acceptors
H Donor LogD (pH = 5.5) 1.2975334 
LogD (pH = 7.4) 1.297532  Log P 1.2975334 
Molar Refractivity 55.1916 cm3 Polarizability 21.423607 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100 - 104°C expand Show data source
Partition Coefficient
1.752 expand Show data source
Hydrophobicity(logP)
1.482 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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