4-Isopropylphenyl isocyanate

C₁₀H₁₁NOCAS 31027-31-3161.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₁NO
Molar mass: 161.20 g/mol
Exact mass: 161.0841 Da
logP: 2.78Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed55.6% of notifiers
H312 Harmful in contact with skin55.6% of notifiers
H314 Causes severe skin burns and eye damage38.9% of notifiers
H315 Causes skin irritation61.1% of notifiers
H318 Causes serious eye damage40.3% of notifiers
H319 Causes serious eye irritation59.7% of notifiers
H330 Fatal if inhaled44.4% of notifiers
H332 Harmful if inhaled55.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled41.7% of notifiers
H335 May cause respiratory irritation98.6% of notifiers

Aggregated from 72 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

31027-31-3

SMILES

CC(C)c1ccc(N=C=O)cc1

InChIKey

PJVRNNRZWASOIT-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Benzene, 1-isocyanato-4-(1-methylethyl)-
Isocyanic acid, p-isopropylphenyl ester
1-Isocyanato-4-(1-methylethyl)benzene
p-Isopropylphenyl isocyanate
p-Cumenyl isocyanate
4-(1-Methylethyl)phenylisocyanate
1-Isocyanato-4-isopropylbenzene
1-Isocyanato-4-propan-2-ylbenzene
1-Isocyanato-4-(propan-2-yl)benzene

Work with 4-Isopropylphenyl isocyanate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4,4′,4′′-Triphenylmethane triisocyanate2422-91-567 % similar p-Phenylene diisocyanate104-49-463 % similar 4-Isopropylphenyl isothiocyanate89007-45-460 % similar 4-Methylphenyl isocyanate622-58-255 % similar 2-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-953 % similar 4-Chlorophenyl isocyanate104-12-152 % similar 1,4-Diisopropylbenzene100-18-550 % similar Methylene diphenyl diisocyanate101-68-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethoxy-1H-indole10501-17-4 5-Methoxy-2-methylindole1076-74-0 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one1127-74-8 4-Phenyl-2-pyrrolidinone1198-97-6 N-Benzylacrylamide13304-62-6 3-(Methylphenylamino)-2-propenal14189-82-3 1-Acetylindoline16078-30-1 2,5,6-Trimethylbenzoxazole19219-98-8

Elsewhere

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