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745784-00-3 molecular structure
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[(1S)-1-isothiocyanatopropyl]benzene

ChemBase ID: 302688
Molecular Formular: C10H11NS
Molecular Mass: 177.26604
Monoisotopic Mass: 177.06122036
SMILES and InChIs

SMILES:
CC[C@@H](c1ccccc1)N=C=S
Canonical SMILES:
CC[C@@H](c1ccccc1)N=C=S
InChI:
InChI=1S/C10H11NS/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3/t10-/m0/s1
InChIKey:
KLNMIWGOGGBFNV-JTQLQIEISA-N

Cite this record

CBID:302688 http://www.chembase.cn/molecule-302688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-isothiocyanatopropyl]benzene
IUPAC Traditional name
[(1S)-1-isothiocyanatopropyl]benzene
Synonyms
(R)-(+)-1-Phenylpropyl isothiocyanate
(R)-(+)-1-异硫氰酸苯丙酯
CAS Number
745784-00-3
MDL Number
MFCD05664118

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L20318 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7332206  LogD (pH = 7.4) 3.7332206 
Log P 3.7332206  Molar Refractivity 54.8845 cm3
Polarizability 21.622921 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
128-129°C/9mm expand Show data source
Refractive Index
1.5717 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
UN2922 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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