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33375-06-3 molecular structure
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(1-isocyanatoethyl)benzene

ChemBase ID: 58982
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
C(=NC(c1ccccc1)C)=O
Canonical SMILES:
CC(c1ccccc1)N=C=O
InChI:
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey:
JJSCUXAFAJEQGB-UHFFFAOYSA-N

Cite this record

CBID:58982 http://www.chembase.cn/molecule-58982.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-isocyanatoethyl)benzene
IUPAC Traditional name
(1-isocyanatoethyl)benzene
Synonyms
(1-Isocyanatoethyl)benzene
CAS Number
33375-06-3
1837-73-6
MDL Number
MFCD06739387
PubChem SID
162063745
PubChem CID
85760

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 85760 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0984287  LogD (pH = 7.4) 2.0984287 
Log P 2.0984287  Molar Refractivity 42.3696 cm3
Polarizability 16.338474 Å3 Polar Surface Area 29.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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