4-N-Butylphenyl isocyanate

C₁₁H₁₃NOCAS 69342-47-8175.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₃NO
Molar mass: 175.23 g/mol
Exact mass: 175.0997 Da
logP: 3.00Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled13.3% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 45 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, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

69342-47-8

SMILES

CCCCC1=CC=C(C=C1)N=C=O

InChIKey

LJJRXPXDTAUVQU-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3

Weigh it out

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

Names and synonyms

1 names

4-Butylphenyl isocyanate

Work with 4-N-Butylphenyl 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

1-Butyl-4-isothiocyanatobenzene23165-44-864 % similar Methylene diphenyl diisocyanate101-68-860 % similar Diphenylmethane diisocyanate26447-40-560 % similar p-Phenylene diisocyanate104-49-456 % similar Phenyl isocyanate103-71-950 % similar 1-Butyl-4-chlorobenzene15499-27-150 % similar 1-Ethoxy-4-isocyanatobenzene32459-62-450 % similar 4-Butyl-1,1'-biphenyl37909-95-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Ethyl-1-methyl-1,3-dihydro-2H-indol-2-one2525-35-1 Indole-3-propanol3569-21-9 4-(1-Pyrrolidinyl)benzaldehyde51980-54-2 4-Butoxybenzonitrile5203-14-5 1-Benzyl-3-pyrrolidone5291-77-0 4-(Dimethylamino)cinnamaldehyde6203-18-5 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol69088-96-6 1-(Phenylmethyl)-3-pyrrolidinone775-16-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook