Home > Compound List > Compound details
14649-03-7 molecular structure
click picture or here to close

[(1S)-1-isocyanatoethyl]benzene

ChemBase ID: 815765
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
N(=C=O)[C@@H](C)c1ccccc1
Canonical SMILES:
C[C@@H](c1ccccc1)N=C=O
InChI:
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChIKey:
JJSCUXAFAJEQGB-QMMMGPOBSA-N

Cite this record

CBID:815765 http://www.chembase.cn/molecule-815765.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-isocyanatoethyl]benzene
IUPAC Traditional name
[(1S)-1-isocyanatoethyl]benzene
Synonyms
(S)-(-)-1-PHENYLETHYL ISOCYANATE
CAS Number
14649-03-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38212 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38212 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) 2.0984287  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

Product Information Bioassay(PubChem)
Purity
98% 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