CAS 1122-82-3 Cyclohexyl isothiocyanate (HCID 14289)

Overview

Isothiocyanato-Cyclohexane is an isothiocyanate.

Names & identifiers

Preferred name: Cyclohexyl isothiocyanate
IUPAC: isothiocyanatocyclohexane
English name: CYCLOHEXYL ISOTHIOCYANATE
Molecular formula: C7H11NS
Molecular weight: 141.23

Names & synonyms

Cyclohexyl isothiocyanateCyclohexane, isothiocyanato-EINECS 214-361-9NSC 60129cyclohexane isothiocyanateDTXSID5061532RefChem:129683DTXCID7033288214-361-9InChI=1/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5HMZSJGCPBOVTKHR-UHFFFAOYSA-N1122-82-3

Show more names

AKOS BBS-00004439isothiocyanato-cyclohexanCyclohexide isothiocyanate

ISOTHIOCYANATOCYCLOHEXANEIsothiocyanocyclohexaneCyclohexyl-isothiocyanatC7H11NSIsothiocyanic acid, cyclohexyl esterCyclohexyl isothiocyanate, isothiocyanato-isothiocyanato-cyclohexaneMFCD00003841

Database identifiers

CAS: 1122-82-3
PubChem CID: 14289
DTXSID: DTXSID5061532
ChEBI: CHEBI:229386
UNII: 2UF76U4DED
EC Number: 214-361-9
Nikkaji: J23.461C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 121

Experimental & physicochemical properties

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 85 °C · 85 °C
Boiling point: 219 °C · 219 °C (lit.)
Density: 0.996 g/mL · 0.996 g/mL at 25 °C (lit.)
refractive index: 1.536 · 1.536-1.538
Flash point: 95 °C · 95 °C
solubility: Chloroform, Ethyl Acetate (Slightly)
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 1 · 1.00
Sensitive: Moisture Sensitive
BRN: 774525 · 774525
InChI: 1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey: MZSJGCPBOVTKHR-UHFFFAOYSA-N
SMILES: S=C=NC1CCCCC1
LogP: 3.106 · 3.106 (est)
CAS DataBase Reference: 1122 · 1122-82-3(CAS DataBase Reference)
EPA Substance Registry System: Cyclohexane, isothiocyanato- (1122-82-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H317-H334
Precautionary statements: 261 · P261-P272-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34-20/21/22-42
Safety Statements: 45 · 45-36/37/39-26-39-23
RIDADR: 2922 · 2922
WGK Germany: 3 · 3
RTECS: 8480000 · NX8480000
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Resp · Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: NX8480000
ridadr: 2922
hs_code: 29309090
risk_code: 34-20/21/22-42
Signal word: Danger
Symbol(GHS): GHS05,GHS08
hazard_code: C
safety_code: 45-36/37/39-26-39-23
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314-H317-H334
Hazard Classifications: Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P261-P272-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Pharmacology

Cellular LocationsMembrane

Uses & manufacturing

General Manufacturing InformationCyclohexane, isothiocyanato-: INACTIVE

Applications

UsesIsothiocyanatocyclohexane, is a versatile building blocks, used in the synthesis of many pharmaceutical and biologically active compounds. It can be used in the synthesis of Thiourea derivatives, used as antibacterial and antifungal agents.