Hexadecyl isothiocyanate

HCID 138233

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 4426-87-3
Standard SMILES: CCCCCCCCCCCCCCCCN=C=S
InChIKey: KLULJVSOVKADRQ-UHFFFAOYSA-N
Molecular formula: C17H33NS
Average molar mass: 283.5 g/mol
Monoisotopic mass: 283.23337106

Names & identifiers

Preferred name: Hexadecyl isothiocyanate
IUPAC: 1-isothiocyanatohexadecane
English name: HEXADECYL ISOTHIOCYANATE
Molecular formula: C17H33NS
Molecular weight: 283.52

Names & synonyms

Hexadecyl isothiocyanate4426-87-3DTXSID80196091RefChem:786050DTXCID90118582671-038-91-IsothiocyanatohexadecaneHexadecane,1-isothiocyanato-C17H33NS1-Isothiocyanatohexadecane #SCHEMBL9831163MFCD00041123

Show more names

Hexadecyl isothiocyateN-HEXADECYLISOTHIOCYANATEHexadecane, 1-isothiocyanato-

AKOS015839819AS-87160DB-051203F008977

Database identifiers

CAS: 4426-87-3
PubChem CID: 138233
DTXSID: DTXSID80196091
EC Number: 671-038-9
Nikkaji: J2.182.146B

Properties

Computed structural properties

XLogP: 9.3
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 15
Heavy atoms: 19
Formal charge: 0
Complexity: 209

Physicochemical properties

Boiling point: 180 °C · 180 °C
Density: 0 · 0,88 g/cm3
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 332 · H332-H302-H314-H312
Precautionary statements: 261 · P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501
HazardClass: IRRITANT-HARMFUL

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Safety data

Signal word: Danger
Symbol(GHS): GHS07,GHS05
hazard_class: IRRITANT-HARMFUL
Hazard statements: H332-H302-H314-H312
Precautionary statements: P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P312-P330-P501