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622-78-6 molecular structure
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(isothiocyanatomethyl)benzene

ChemBase ID: 9404
Molecular Formular: C8H7NS
Molecular Mass: 149.21288
Monoisotopic Mass: 149.02992023
SMILES and InChIs

SMILES:
c1cccc(c1)CN=C=S
Canonical SMILES:
S=C=NCc1ccccc1
InChI:
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKey:
MDKCFLQDBWCQCV-UHFFFAOYSA-N

Cite this record

CBID:9404 http://www.chembase.cn/molecule-9404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(isothiocyanatomethyl)benzene
IUPAC Traditional name
benzyl isothiocyanate
Synonyms
Benzyl isothiocyanate
Benzylisothiocyanate
(isothiocyanatomethyl)benzene
Isothiocyanic Acid Benzyl Ester
(Isothiocyanatomethyl)benzene
1-(Isothiocyanatomethyl)benzene
AB 2
NSC 118976
Phenylmethyl Isothiocyanate
Tromacaps
Tromalyt
Urogran
Benzyl mustard oil
Isothiocyanotaomethylbenzene
Benzyl isothiocyanate
苄基异硫氰酸酯
异硫代氰氧基甲基苯
苄芥子油
异硫氰酸苯甲酯
CAS Number
622-78-6
EC Number
210-753-9
MDL Number
MFCD00004819
Beilstein Number
386135
PubChem SID
160972711
24848196
24855213
24902055
PubChem CID
2346
FEMA ID
4428
Flavis Number
12.102

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7941232  LogD (pH = 7.4) 2.7941232 
Log P 2.7941232  Molar Refractivity 45.9417 cm3
Polarizability 17.929237 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
yellow expand Show data source
Melting Point
41°C expand Show data source
Boiling Point
120-122°C/15mm expand Show data source
242-243 °C(lit.) expand Show data source
242-243°C expand Show data source
242-243°C expand Show data source
Flash Point
>110 °C expand Show data source
>110°C(230°F) expand Show data source
>230 °F expand Show data source
Density
1.125 expand Show data source
1.125 g/ml expand Show data source
1.125 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6018 expand Show data source
1.6030 expand Show data source
n20/D 1.601(lit.) expand Show data source
n20/D 1.603 expand Show data source
Organoleptic
cabbage expand Show data source
Storage Warning
Corrosive/Harmful/Store under Nitrogen expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, LACHRYMATOR, TOXIC expand Show data source
RTECS
NX8250000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
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
Download expand Show data source
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
20/21/22-34-40-42/43 expand Show data source
20/21/22-36/37/38-42/43 expand Show data source
R:22 expand Show data source
Safety Statements
23-26-36/37/39-45 expand Show data source
26-36/37/39 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
true expand Show data source
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-H319-H332-H334-H335 expand Show data source
H331-H302-H312-H317-H334-H351-H314-H318 expand Show data source
GHS Precautionary statements
P260-P285-P303+P361+P353-P305+P351+P338-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
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Bulk Density
1.125 g/mL expand Show data source
Linear Formula
C6H5CH2NCS expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05202313 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W442800 external link
Other Notes
Natural occurrence: watercress, nasturtium, papaya and endive1
Packaging
1 sample in glass bottle
25, 100 g in glass bottle
Application
Possible applications: Mustard, horseradish, vegetative nuances for cabbage, radish and watercress, tropical papaya mouthfeel effects.1
Biochem/physiol Actions
Odor at 1.0%: Vegetative cabbage and radishlike, green with a musty sulfurous earthiness reminiscent of mustard greens.Taste at 0.5ppm: Green vegetative cabbage, kimchi, radish and wasabi-like with green leafy nuances and imparting a strong trigeminal tongue numbing and raspy sensation.1
Sigma Aldrich - 252492 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - B281500 external link
A novel medical application of isothiocyanate ester in treating various leukemia, with low toxicity, which includes benzyl isothiocyanate, phenylethyl isothiocyanate, allyl isothiocyanate, sulforaphane, and erucin. Benzyl isothiocyanate (BITC) inhibits th

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kubinyi, H., et al.: J. Cancer Res. Clin. Oncol., 116, 529 (1990)
  • • Sheridan, R., et al.: J. Med. Chem., 50, 3173 (1990)
  • • Sahu, R.P., et al.: Carcinogenesis, 30, 1744 (1990)
  • • Used in a synthesis of 2-phenylpyrimidine-4-thiones from Benzoylacetonitrile, A14473: Synthesis, 775 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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