3-Phenylpropyl isothiocyanate

C₁₀H₁₁NSCAS 2627-27-2177.27 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₁₀H₁₁NS
Molar mass: 177.27 g/mol
Exact mass: 177.0612 Da
Boiling point: 130 °C (at 2 Torr)
logP: 2.72Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H314 Causes severe skin burns and eye damage80% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

2627-27-2

SMILES

S=C=NCCCc1ccccc1

InChIKey

GRUOGLPIAPZLHJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2

Weigh it out

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

Names and synonyms

4 names

Benzene, (3-isothiocyanatopropyl)-
Isothiocyanic acid, 3-phenylpropyl ester
(3-Isothiocyanatopropyl)benzene
Phenylpropyl mustard oil

Work with 3-Phenylpropyl isothiocyanate

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

Phenethyl isothiocyanate2257-09-280 % similar Benzyl isothiocyanate622-78-663 % similar 1,4-Diisothiocyanatobutane4430-51-754 % similar 2-(4-Chlorophenethyl) isothicyanate17608-10-550 % similar 1,3-Diphenylpropane1081-75-046 % similar Phenethyl isocyanate1943-82-445 % similar 3-Bromopropyl isothiocyanate2799-73-745 % similar Butyl isothiocyanate592-82-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Isopropylphenyl isothiocyanate36176-31-5 2,5,6-Trimethylbenzothiazole5683-41-0 2,4,6-Trimethylphenyl isothiocyanate6095-82-5 2-Ethyl-6-methylphenyl isothiocyanate66609-04-9 4-Isopropylphenyl isothiocyanate89007-45-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook