Heptyl isothiocyanate

C₈H₁₅NSCAS 4426-83-9157.28 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₈H₁₅NS
Molar mass: 157.28 g/mol
Exact mass: 157.0925 Da
logP: 3.06Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% 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 inhaled100% 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

4426-83-9

SMILES

CCCCCCCN=C=S

InChIKey

LIPUQNPCPLDDBO-UHFFFAOYSA-N

InChI

InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

Weigh it out

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

Names and synonyms

4 names

Heptane, 1-isothiocyanato-
Isothiocyanic acid, heptyl ester
1-Isothiocyanatoheptane
1-Heptyl isothiocyanate

Work with Heptyl 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

Dodecyl isothiocyanate1072-32-8100 % similar 1-Isothiocyanatooctadecane2877-26-1100 % similar Tetradecyl isothiocyanate3224-48-4100 % similar Hexyl isothiocyanate4404-45-9100 % similar 1-Isothiocyanatooctane4430-45-9100 % similar Pentyl isothiocyanate629-12-995 % similar Butyl isothiocyanate592-82-582 % similar 1,4-Diisothiocyanatobutane4430-51-767 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Isothiocyanatoheptane21663-51-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook