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100948-83-2 molecular structure
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1,3-dichloro-5-methoxy-2-nitrobenzene

ChemBase ID: 797986
Molecular Formular: C7H5Cl2NO3
Molecular Mass: 222.0255
Monoisotopic Mass: 220.96464839
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)OC)Cl)[N+](=O)[O-])Cl
Canonical SMILES:
COc1cc(Cl)c(c(c1)Cl)[N+](=O)[O-]
InChI:
InChI=1S/C7H5Cl2NO3/c1-13-4-2-5(8)7(10(11)12)6(9)3-4/h2-3H,1H3
InChIKey:
ZXJNASYUWVEBAH-UHFFFAOYSA-N

Cite this record

CBID:797986 http://www.chembase.cn/molecule-797986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dichloro-5-methoxy-2-nitrobenzene
IUPAC Traditional name
1,3-dichloro-5-methoxy-2-nitrobenzene
Synonyms
1,3-Dichloro-5-methoxy-2-nitro-benzene
CAS Number
100948-83-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10191 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10191 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.963648  LogD (pH = 7.4) 2.963648 
Log P 2.963648  Molar Refractivity 48.4513 cm3
Polarizability 18.739058 Å3 Polar Surface Area 52.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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