Home > Compound List > Compound details
2493-02-9 molecular structure
click picture or here to close

1-bromo-4-isocyanatobenzene

ChemBase ID: 27606
Molecular Formular: C7H4BrNO
Molecular Mass: 198.01676
Monoisotopic Mass: 196.94762575
SMILES and InChIs

SMILES:
C(=Nc1ccc(Br)cc1)=O
Canonical SMILES:
O=C=Nc1ccc(cc1)Br
InChI:
InChI=1S/C7H4BrNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey:
CZQIJQFTRGDODI-UHFFFAOYSA-N

Cite this record

CBID:27606 http://www.chembase.cn/molecule-27606.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-isocyanatobenzene
IUPAC Traditional name
benzene, 1-bromo-4-isocyanato-
Synonyms
1-Bromo-4-isocyanatobenzene
CAS Number
2493-02-9
MDL Number
MFCD00002022
PubChem SID
160990913
PubChem CID
75609

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
030166 external link Add to cart Please log in.
Data Source Data ID
PubChem 75609 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.651554  LogD (pH = 7.4) 2.651554 
Log P 2.651554  Molar Refractivity 42.7528 cm3
Polarizability 15.539068 Å3 Polar Surface Area 29.43 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

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