o-Isopropylphenyl isocyanate

C₁₀H₁₁NOCAS 56309-56-9161.20 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

H301 Toxic if swallowed10.9% of notifiers
H302 Harmful if swallowed89.1% of notifiers
H312 Harmful in contact with skin89.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation97.8% of notifiers
H330 Fatal if inhaled10.9% of notifiers
H332 Harmful if inhaled91.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled15.2% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 46 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

56309-56-9

SMILES

CC(C)c1ccccc1N=C=O

InChIKey

MWBSQVPLYJZPTG-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO/c1-8(2)9-5-3-4-6-10(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

7 names

1-Isocyanato-2-(1-methylethyl)benzene
Benzene, 1-isocyanato-2-(1-methylethyl)-
o-Cumenyl isocyanate
2-Isopropylphenyl isocyanate
1-Isocyanato-2-isopropylbenzene
1-Isocyanato-2-(propan-2-yl)benzene
1-Isocyanato-2-propan-2-ylbenzene

Work with o-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

2-Isocyanato-1,3-bis(1-methylethyl)benzene28178-42-965 % similar 2-Isopropylphenyl isothiocyanate36176-31-563 % similar 2-Methylphenyl isocyanate614-68-653 % similar 2-Bromophenyl isocyanate1592-00-350 % similar Toluene 2,6-diisocyanate91-08-750 % similar 2-Ethylphenyl isocyanate40411-25-449 % similar 2-Methoxyphenyl isocyanate700-87-849 % similar 1-Iodo-2-isocyanatobenzene128255-31-248 % 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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