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7048-38-6 molecular structure
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2-(5-chloro-2-methoxyphenyl)acetonitrile

ChemBase ID: 250513
Molecular Formular: C9H8ClNO
Molecular Mass: 181.61892
Monoisotopic Mass: 181.02944156
SMILES and InChIs

SMILES:
N#CCc1c(ccc(c1)Cl)OC
Canonical SMILES:
COc1ccc(cc1CC#N)Cl
InChI:
InChI=1S/C9H8ClNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4H2,1H3
InChIKey:
YVPGMOIUQBMWLU-UHFFFAOYSA-N

Cite this record

CBID:250513 http://www.chembase.cn/molecule-250513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-chloro-2-methoxyphenyl)acetonitrile
IUPAC Traditional name
2-(5-chloro-2-methoxyphenyl)acetonitrile
Synonyms
(5-chloro-2-methoxyphenyl)acetonitrile
CAS Number
7048-38-6
MDL Number
MFCD07348599
PubChem SID
164306423
PubChem CID
7131175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14866 external link Add to cart Please log in.
Data Source Data ID
PubChem 7131175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.111423  H Acceptors
H Donor LogD (pH = 5.5) 2.1153164 
LogD (pH = 7.4) 2.1153154  Log P 2.1153164 
Molar Refractivity 47.6129 cm3 Polarizability 18.239248 Å3
Polar Surface Area 33.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
61 - 63°C expand Show data source
Hydrophobicity(logP)
2.336 expand Show data source
Purity
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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