Home > Compound List > Compound details
41252-98-6 molecular structure
click picture or here to close

1-iodo-2-methyl-3-nitrobenzene

ChemBase ID: 257569
Molecular Formular: C7H6INO2
Molecular Mass: 263.03251
Monoisotopic Mass: 262.94432644
SMILES and InChIs

SMILES:
[N+](=O)(c1c(c(I)ccc1)C)[O-]
Canonical SMILES:
[O-][N+](=O)c1cccc(c1C)I
InChI:
InChI=1S/C7H6INO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
InChIKey:
ZVAKFJFOGUFJON-UHFFFAOYSA-N

Cite this record

CBID:257569 http://www.chembase.cn/molecule-257569.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodo-2-methyl-3-nitrobenzene
IUPAC Traditional name
1-iodo-2-methyl-3-nitrobenzene
Synonyms
1-iodo-2-methyl-3-nitrobenzene
CAS Number
41252-98-6
MDL Number
MFCD08272202
PubChem SID
164313479
PubChem CID
11536258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39630 external link Add to cart Please log in.
Data Source Data ID
PubChem 11536258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3555958  LogD (pH = 7.4) 3.3555958 
Log P 3.3555958  Molar Refractivity 51.7864 cm3
Polarizability 19.2894 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
34 - 36°C expand Show data source
Hydrophobicity(logP)
3.127 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle