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3173-56-6 | Benzyl Isocyanate
CAS No: 3173-56-6 Catalog No: AG0034IC MDL No:MFCD00009701
Product Description
Catalog Number:
AG0034IC
Chemical Name:
Benzyl Isocyanate
CAS Number:
3173-56-6
Molecular Formula:
C8H7NO
Molecular Weight:
133.1473
MDL Number:
MFCD00009701
IUPAC Name:
isocyanatomethylbenzene
InChI:
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChI Key:
YDNLNVZZTACNJX-UHFFFAOYSA-N
SMILES:
O=C=NCc1ccccc1
EC Number:
221-640-9
UNII:
8I2LI357GQ
NSC Number:
118415
Properties
Complexity:
132
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
133.053g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
133.15g/mol
Monoisotopic Mass:
133.053g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Chip-based on-line nanospray MS method enabling study of the kinetics of isocyanate derivatization reactions. | Analytical chemistry 20051101 |
| Structure-activity relationship of S-benzylisothiourea derivatives to induce spherical cells in Escherichia coli. | Bioscience, biotechnology, and biochemistry 20041101 |
| Involvement of toxicity as an early event in urinary bladder carcinogenesis induced by phenethyl isothiocyanate, benzyl isothiocyanate, and analogues in F344 rats. | Toxicologic pathology 20030101 |
| Efficient synthesis of 4,4'-bi-1H-imidazol-2-ones from 5-amino-alpha-imino-1H-imidazole-4-acetonitriles and isocyanates. | The Journal of organic chemistry 20020809 |
| Syntheses of puromycin from adenosine and 7-deazapuromycin from tubercidin, and biological comparisons of the 7-aza/deaza pair. | The Journal of organic chemistry 20011130 |
| Effect of chemopreventive agents on DNA adduction induced by the potent mammary carcinogen dibenzo[a,l]pyrene in the human breast cells MCF-7. | Mutation research 20010901 |
| Differential effects of naturally occurring isothiocyanates on the activities of cytochrome P450 2E1 and the mutant P450 2E1 T303A. | Archives of biochemistry and biophysics 20010701 |
| Effects of benzyl isothiocyanate on rat and human cytochromes P450: identification of metabolites formed by P450 2B1. | The Journal of pharmacology and experimental therapeutics 20010101 |
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