Home > Compound List > Compound details
24277-43-8 molecular structure
click picture or here to close

[(1S)-1-isothiocyanatoethyl]benzene

ChemBase ID: 157794
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)N=C=S
Canonical SMILES:
C[C@@H](c1ccccc1)N=C=S
InChI:
InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChIKey:
QQCJPTVZIZVKEZ-QMMMGPOBSA-N

Cite this record

CBID:157794 http://www.chembase.cn/molecule-157794.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S)-1-isothiocyanatoethyl]benzene
IUPAC Traditional name
[(1S)-1-isothiocyanatoethyl]benzene
Synonyms
(S)-(+)-1-Phenylethyl isothiocyanate
(S)-(+)-α-Methylbenzyl isothiocyanate
(S)-(+)-1-Phenylethyl isothiocyanate
(S)-(+)-1-异硫氰酸苯乙酯
(S)-(+)-异硫氰酸α-甲基苄酯
(S)-(+)-1-苯乙基硫代异氰酸酯
CAS Number
24277-43-8
MDL Number
MFCD02093279
Beilstein Number
6476424
PubChem SID
162251931
24886834
PubChem CID
737164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2106981  LogD (pH = 7.4) 3.2106981 
Log P 3.2106981  Molar Refractivity 50.3605 cm3
Polarizability 19.775917 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)
Apperance
very deep yellow expand Show data source
Boiling Point
132-133°C/20mm expand Show data source
Flash Point
103°C(217°F) expand Show data source
150.8 °F expand Show data source
66 °C expand Show data source
Density
1.060 expand Show data source
Refractive Index
1.5810 expand Show data source
Optical Rotation
+17 (c=10 in chloroform) 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
MSDS Link
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
97% expand Show data source
Grade
for chiral derivatization expand Show data source
Optical Purity
enantiomeric ratio: ≥98:2 (GC) expand Show data source
Empirical Formula (Hill Notation)
C9H9NS 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