2-Isocyanato-1,3-bis(1-methylethyl)benzene

C₁₃H₁₇NOCAS 28178-42-9203.28 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₇NO
Molar mass: 203.28 g/mol
Exact mass: 203.1310 Da
logP: 3.90Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H302+H312 Harmful if swallowed or in contact with skin69.8% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin69.8% of notifiers
H314 Causes severe skin burns and eye damage23.3% of notifiers
H315 Causes skin irritation76.7% of notifiers
H317 May cause an allergic skin reaction75.9% of notifiers
H318 Causes serious eye damage29.4% of notifiers
H319 Causes serious eye irritation69.8% of notifiers
H330 Fatal if inhaled30.2% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled83.5% of notifiers
H335 May cause respiratory irritation30.2% of notifiers

Aggregated from 632 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, 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, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, P501

Identifiers

CAS number

28178-42-9

SMILES

CC(C)c1cccc(C(C)C)c1N=C=O

InChIKey

FEUFNKALUGDEMQ-UHFFFAOYSA-N

InChI

InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3

Weigh it out

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

Names and synonyms

9 names

Benzene, 2-isocyanato-1,3-bis(1-methylethyl)-
Isocyanic acid, 2,6-diisopropylphenyl ester
2,6-Diisopropylphenyl isocyanate
2,6-Bis(1-methylethyl)phenyl isocyanate
o,o′-Diisopropylphenyl isocyanate
2-Isocyanato-1,3-diisopropylbenzene
2,6-Diisopropylphenyleneisocyanate
2-Isocyanato-1,3-di(propan-2-yl)benzene
2-Isocyanato-1,3-bis(propan-2-yl)benzene

Work with 2-Isocyanato-1,3-bis(1-methylethyl)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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Bis(2,6-diisopropylphenyl)carbodiimide2162-74-568 % similar o-Isopropylphenyl isocyanate56309-56-965 % similar 2-Isothiocyanato-1,3-bis(1-methylethyl)benzene25343-70-861 % similar 4-Isopropylphenyl isocyanate31027-31-353 % similar 2,6-Dimethylphenyl isocyanate28556-81-252 % similar 2,6-Dichlorophenyl isocyanate39920-37-148 % similar 2,6-Difluorophenyl isocyanate65295-69-447 % similar Propofol2078-54-847 % similar

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

Same formula

4'-Piperidinoacetophenone10342-85-5 1-Benzyl-hexahydro-4H-azepin-4-one1208-75-9 4-Benzylaminocyclohexanone142009-99-2 1-(Phenylmethyl)-4-piperidinecarboxaldehyde22065-85-6 1-Benzyl-3-methylpiperidin-4-one34737-89-8 N-Phenethyl-4-piperidinone39742-60-4 2,6,7,8-Tetrahydro-1H-indeno[5,4-B]furan-8-ylethylamine448964-37-2 Crotamiton483-63-6

Elsewhere

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