Home Other Building Blocks Phenethyl isocyanate

Phenethyl isocyanate

CAS No.:
1943-82-4
Catalog Number:
AG003BNL
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
98%
In Stock USA
United States
$38
- +
25g
98%
In Stock USA
United States
$94
- +
100g
98%
In Stock USA
United States
$282
- +
500g
98%
In Stock USA
United States
$1050
- +
Product Description
Catalog Number:
AG003BNL
Chemical Name:
Phenethyl isocyanate
CAS Number:
1943-82-4
Molecular Formula:
C9H9NO
Molecular Weight:
147.1739
MDL Number:
MFCD00037044
IUPAC Name:
2-isocyanatoethylbenzene
InChI:
InChI=1S/C9H9NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI Key:
HACRKYQRZABURO-UHFFFAOYSA-N
SMILES:
O=C=NCCc1ccccc1
EC Number:
413-080-0
Properties
Complexity:
144  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.068g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.177g/mol
Monoisotopic Mass:
147.068g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Literature
Title Journal
Chemoprevention of prostate cancer: Natural compounds, antiandrogens, and antioxidants - In vivo evidence. Journal of carcinogenesis 20110101
Phenethyl isocyanate is not the metabolite of phenethyl isothiocyanate responsible for mechanism-based inhibition of cytochrome P450. Archives of toxicology 20101001
Di-(2-ethylhexyl) phthalate enhances skin sensitization to isocyanate haptens in mice. Toxicology letters 20100201
1-phenylethyl isocyanate is a powerful reagent for the chiral analysis of secondary alcohols and hydroxy fatty acids with remote stereogenic centres. Journal of chromatography. A 20070921
[Determination of contents and dissolution of ethambutol hydrochloride in fixed dose combinations for antituberculosis drugs by high performance liquid chromatography with pre-column derivatization]. Se pu = Chinese journal of chromatography 20060301
Hydrogen sulfide protects colon cancer cells from chemopreventative agent beta-phenylethyl isothiocyanate induced apoptosis. World journal of gastroenterology 20050714
Synthesis of macrocycles via cobalt-mediated [2 + 2 + 2] cycloadditions. Journal of the American Chemical Society 20050316
Effects of benzyl-, phenethyl-, and alpha-naphthyl isothiocyanates on P-glycoprotein- and MRP1-mediated transport. Journal of pharmaceutical sciences 20040701
Properties