Propyl isocyanate
Properties
- Molecular formula
- C4H7NO
- Molar mass
- 85.11 g/mol
- Exact mass
- 85.0528 Da
- Boiling point
- 83.5 °C
- logP
- 0.73Crippen estimate
- Polar surface area
- 29.4 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H225 Highly Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed97.6% of notifiers
- H312 Harmful in contact with skin97.6% of notifiers
- H315 Causes skin irritation100% of notifiers
- H317 May cause an allergic skin reaction100% of notifiers
- H318 Causes serious eye damage97.6% of notifiers
- H332 Harmful if inhaled97.6% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers
- H335 May cause respiratory irritation97.6% of notifiers
Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
110-78-1SMILES
CCCN=C=OInChIKey
OQURWGJAWSLGQG-UHFFFAOYSA-NInChI
InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Propane, 1-isocyanato-
- Isocyanic acid, propyl ester
- 1-Isocyanatopropane
- 1-Propyl isocyanate
- n-Propyl isocyanate
- NSC 89688
Work with Propyl 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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Butyl isocyanate111-36-471 % similar
Pentyl isocyanate3954-13-068 % similar
Octadecyl isocyanate112-96-965 % similar
Undecyl isocyanate2411-58-765 % similar
Hexyl isocyanate2525-62-465 % similar
Octyl isocyanate3158-26-765 % similar
Dodecyl isocyanate4202-38-465 % similar
N-Heptyl isocyanate4747-81-365 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds