Home > Compound List > Compound details
532-55-8 molecular structure
click picture or here to close

benzoyl isothiocyanate

ChemBase ID: 91736
Molecular Formular: C8H5NOS
Molecular Mass: 163.1964
Monoisotopic Mass: 163.00918479
SMILES and InChIs

SMILES:
N(=C=S)C(=O)c1ccccc1
Canonical SMILES:
S=C=NC(=O)c1ccccc1
InChI:
InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey:
CPEKAXYCDKETEN-UHFFFAOYSA-N

Cite this record

CBID:91736 http://www.chembase.cn/molecule-91736.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzoyl isothiocyanate
IUPAC Traditional name
benzoyl isothiocyanate
Synonyms
Benzoyl isothiocyanate
Benzoylthiocarbimide
NSC 29259
N-Benzoyl Isothiocyanate
CAS Number
532-55-8
EC Number
208-540-0
MDL Number
MFCD00004815
PubChem SID
162078435
PubChem CID
68284

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68284 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2366533  LogD (pH = 7.4) 2.2366533 
Log P 2.2366533  Molar Refractivity 46.4688 cm3
Polarizability 17.937067 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Boiling Point
250-255°C expand Show data source
Flash Point
113°C expand Show data source
Density
1.21 expand Show data source
1.214 g/ml expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Toxic/Lachrymatory/Moisture Sensitive expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
R:28 expand Show data source
Safety Statements
S:28-29-36/37/39-45 expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05203887 external link
MP Biomedicals Rare Chemical collection

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