4-Isopropylphenylacetonitrile

C₁₁H₁₃NCAS 4395-87-3159.23 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₁₁H₁₃N
Molar mass: 159.23 g/mol
Exact mass: 159.1048 Da
logP: 2.88Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4395-87-3

SMILES

CC(C)C1=CC=C(C=C1)CC#N

InChIKey

RIPHZOPMCRSGSI-UHFFFAOYSA-N

InChI

InChI=1S/C11H13N/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,9H,7H2,1-2H3

Weigh it out

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

Work with 4-Isopropylphenylacetonitrile

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

1,4-Benzenediacetonitrile622-75-363 % similar 4-Methylphenylacetonitrile2947-61-755 % similar 4-Ethylphenylacetonitrile51632-28-155 % similar Benzyl cyanide140-29-452 % similar 1,4-Diisopropylbenzene100-18-550 % similar 4-Benzylphenylacetonitrile101096-72-450 % similar (4-Methoxyphenyl)acetonitrile104-47-250 % similar (4-Chlorophenyl)acetonitrile140-53-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2,3,6-Tetrahydro-4-phenylpyridine10338-69-9 2,3,3-Trimethylindolenine1640-39-7 4-Butylbenzonitrile20651-73-4 2,4,6-Trimethylphenylacetonitrile34688-71-6 1-Ethyl-2-methyl-1H-indole40876-94-6 4-(1,1-Dimethylethyl)benzonitrile4210-32-6 1-Benzyl-2,5-dihydro-1H-pyrrole6913-92-4

Elsewhere

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