CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Colourless to yellow liquid; Green pungent aroma |
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Solubility | Very slightly soluble in water; freely soluble in ether |
Density | 0.935-0.945 |
LogP | 2.82 |
Refractive Index | 1.491-1.499 |
Kovats Retention Index | 974 921 926 931 919 |
SAFETY INFORMATION
Signal word | Danger |
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Pictogram(s) |
Flame Flammables GHS02 Corrosion Corrosives GHS05 Skull and Crossbones Acute Toxicity GHS06 |
GHS Hazard Statements |
H226:Flammable liquids H301:Acute toxicity,oral H311:Acute toxicity,dermal H314:Skin corrosion/irritation H318:Serious eye damage/eye irritation H332:Acute toxicity,inhalation |
Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
Molecular Weight | 115.20 g/mol |
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XLogP3 | 2.8 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 2 |
Exact Mass | 115.04557046 g/mol |
Monoisotopic Mass | 115.04557046 g/mol |
Topological Polar Surface Area | 44.4 Ų |
Heavy Atom Count | 7 |
Formal Charge | 0 |
Complexity | 82.1 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Isobutyl isothiocyanate is a natural product found in Sinapis alba with data available.