CAS 6803-40-3 1-Thiocyanohexane (HCID 81257)

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Basic information

CAS: 6803-40-3
Standard SMILES: CCCCCCSC#N
InChIKey: BESHFZBHEPQOSU-UHFFFAOYSA-N
Molecular formula: C7H13NS
Average molar mass: 143.25 g/mol
Monoisotopic mass: 143.07687059

Names & identifiers

Preferred name: 1-Thiocyanohexane
IUPAC: hexyl thiocyanate
English name: Thiocyanic acid hexyl ester
Molecular formula: C7H13NS
Molecular weight: 143.25

Names & synonyms

hexyl thiocyanate6803-40-3Thiocyanic acid, hexyl ester1-ThiocyanohexaneSCX6IA45CKNSC 9042BRN 1748295NSC-90421-HEXYL THIOCYANATEDTXSID30218217RefChem:436842DTXCID50140708

Show more names

108-424-9HexylrhodanidThiocyanic acid hexyl ester(hexylsulfanyl)carbonitrileHexylrhodanid [German]hexylthiocyanateHexylthiocyanat1-thiocyanatohexane

Database identifiers

CAS: 6803-40-3
PubChem CID: 81257
DTXSID: DTXSID30218217
UNII: SCX6IA45CK
EC Number: 108-424-9
Nikkaji: J48.850J

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 49.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 92

Physicochemical properties

Substances Added to Food (formerly EAFUS): HEXYL ISOTHIOCYANATE
FDA UNII: 6 IA45CK · SCX6IA45CK
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
RIDADR: 2922 · UN2922
HazardClass: 8 · 8, 6.1
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Eye Dam. 1 (100%)

Safety data

ridadr: UN2922
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 8, 6.1
Hazard statements: H315-H319
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313