Home > Compound List > Compound details
2257-09-2 molecular structure
click picture or here to close

(2-isothiocyanatoethyl)benzene

ChemBase ID: 86920
Molecular Formular: C9H9NS
Molecular Mass: 163.23946
Monoisotopic Mass: 163.04557029
SMILES and InChIs

SMILES:
S=C=NCCc1ccccc1
Canonical SMILES:
S=C=NCCc1ccccc1
InChI:
InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey:
IZJDOKYDEWTZSO-UHFFFAOYSA-N

Cite this record

CBID:86920 http://www.chembase.cn/molecule-86920.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-isothiocyanatoethyl)benzene
IUPAC Traditional name
2-phenethylisothiocyanate
phenethyl isothiocyanate
Synonyms
2-Phenylethyl isothiocyanate
Phenethyl isothiocyanate
(2-isothiocyanatoethyl)benzene
2-PHENYLETHYL ISOTHIOCYANATE
phenethyl isothiocyanate
(2-Isothiocyanatoethyl)benzene
Phenylethyl isothiocyanate
Phenethyl mustard oil
β-Phenylethyl isothiocyanate
Phenethyl isothiocyanate
2-Phenylethyl isothiocyanate
2-苯基乙基异硫代氰酸酯
异硫氰酸苯乙酯
异硫氰酸-β-苯乙酯
2-苯基乙基异硫代氰酸酯
异硫氰酸苯乙酯
异硫氰酸2-苯乙酯
2-苯基乙基 异硫氰酸酯
CAS Number
2257-09-2
EC Number
218-855-5
MDL Number
MFCD00004821
Beilstein Number
2084162
PubChem SID
24855324
24887239
162074036
24901970
PubChem CID
16741
CHEBI ID
351346
CHEMBL
151649
Chemspider ID
15870
FEMA ID
4014
Wikipedia Title
Phenethyl_isothiocyanate
Flavis Number
12.193

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0827844  LogD (pH = 7.4) 3.0827844 
Log P 3.0827844  Molar Refractivity 50.6967 cm3
Polarizability 19.698542 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichoromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Liquid expand Show data source
Boiling Point
139-140 °C/11 mmHg(lit.) expand Show data source
139-140°C/11mm expand Show data source
139-158°C@1-5mm expand Show data source
75 °C/25 mmHg expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.090 expand Show data source
1.094 g/mL at 20 °C(lit.) expand Show data source
1.094 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5888 expand Show data source
n20/D 1.588 expand Show data source
n20/D 1.5888(lit.) expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
NX9115000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2206 expand Show data source
UN2922 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
20/21/22-36/37/38-42 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
23-26-36 expand Show data source
26-36/37/39-45 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H317-H319-H332-H334-H335 expand Show data source
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
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2206 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95.0% (GC) expand Show data source
≥99% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5CH2CH2NCS expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203786 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 253731 external link
Packaging
5 g in glass bottle
Sigma Aldrich - W401404 external link
Packaging
1 kg in glass bottle

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