1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
Properties
- Molecular formula
- C13H15NO
- Molar mass
- 201.27 g/mol
- Exact mass
- 201.1154 Da
- Boiling point
- 269.5 °C
- logP
- 3.29Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Danger
- H314 Causes severe skin burns and eye damageSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H330 Fatal if inhaledAcute toxicity, inhalation
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaledSensitization, respiratory
- H373 ** May causes damage to organs through prolonged or repeated exposureSpecific target organ toxicity, repeated exposure
- H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
- H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 006-074-00-0), via PubChem.
Precautionary statements
P233, P260, P261, P264, P271, P272, P273, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P320, P321, P333+P317, P342+P316, P362+P364, P363, P391, P403, P403+P233, P405, P501
Identifiers
CAS number
2094-99-7SMILES
C=C(C)c1cccc(C(C)(C)N=C=O)c1InChIKey
ZVEMLYIXBCTVOF-UHFFFAOYSA-NInChI
InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
18 names · show all
- Benzene, 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)-
- Isocyanic acid, m-isopropenyl-α,α-dimethylbenzyl ester
- 3-Isopropenyl-α,α-dimethylbenzyl isocyanate
- m-TMI
- TMI
- m-Isopropenyl-α,α-dimethylbenzyl isocyanate
- Takenate TMI
- meta-TMI
- Dimethyl-m-isopropenylbenzyl isocyanate
- m-Isopropenylcumyl isocyanate
- α,α-Dimethyl-m-isopropenylbenzyl isocyanate
- Cytec TMI
- m-Isopropenyldimethylbenzyl isocyanate
- 3-Isopropenyl-α,α′-dimethylbenzyl isocyanate
- 1-(1-Isocyanato-1-methylethyl)-3-isopropenylbenzene
- m-Isoprenyl-α,α′-dimethylbenzyl isocyanate
- 1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene
- 1-(2-Isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
Work with 1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
1,3-Diisopropenylbenzene3748-13-850 % similar
Alpha-methylstyrene98-83-939 % similar
3-Acetylphenyl isocyanate23138-64-939 % similar
3-(Trifluoromethyl)phenyl isocyanate329-01-135 % similar
3'-(Trifluoromethyl)acetophenone349-76-834 % similar
Methyl 3-isocyanatobenzoate41221-47-034 % similar
1-Chloro-4-(1-methylethenyl)benzene1712-70-533 % similar
1,3-Diisocyanatobenzene123-61-533 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.