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36176-31-5 molecular structure
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1-isothiocyanato-2-(propan-2-yl)benzene

ChemBase ID: 85790
Molecular Formular: C10H11NS
Molecular Mass: 177.26604
Monoisotopic Mass: 177.06122036
SMILES and InChIs

SMILES:
N(=C=S)c1ccccc1C(C)C
Canonical SMILES:
S=C=Nc1ccccc1C(C)C
InChI:
InChI=1S/C10H11NS/c1-8(2)9-5-3-4-6-10(9)11-7-12/h3-6,8H,1-2H3
InChIKey:
QQOOMDSEMQHMIR-UHFFFAOYSA-N

Cite this record

CBID:85790 http://www.chembase.cn/molecule-85790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-isothiocyanato-2-(propan-2-yl)benzene
IUPAC Traditional name
1-isopropyl-2-isothiocyanatobenzene
Synonyms
2-Isopropylphenyl isothiocyanate
1-Isopropyl-2-isothiocyanatobenzene
1-Isothiocyanato-2-(prop-2-yl)benzene
2-Isopropylphenyl isothiocyanate
1-isothiocyanato-2-(propan-2-yl)benzene
2-异丙基苯基 硫代异氰酸酯
CAS Number
36176-31-5
EC Number
000-000-0
MDL Number
MFCD00022053
Beilstein Number
2717112
PubChem SID
162072906
PubChem CID
142052

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2400784  LogD (pH = 7.4) 4.2400804 
Log P 4.2400804  Molar Refractivity 57.3117 cm3
Polarizability 21.521399 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
131-132°C/10mm expand Show data source
131-132°C/10mm expand Show data source
Density
1.050 expand Show data source
Refractive Index
1.6050 expand Show data source
Hydrophobicity(logP)
4.732 expand Show data source
Storage Warning
Corrosive/Toxic/Moisture Sensitive/Store under Argon expand Show data source
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
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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