CAS 52395-66-1 (Isothiocyanatomethyl)Cyclohexane (HCID 142928)

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Basic information

CAS: 52395-66-1
Standard SMILES: S=C=NCC1CCCCC1
InChIKey: RYBJNWIQNLZNPE-UHFFFAOYSA-N
Molecular formula: C8H13NS
Average molar mass: 155.26 g/mol
Monoisotopic mass: 155.07687042

Names & identifiers

Preferred name: (Isothiocyanatomethyl)Cyclohexane
IUPAC: isothiocyanatomethylcyclohexane
English name: CYCLOHEXANEMETHYL ISOTHIOCYANATE
Molecular formula: C8H13NS
Molecular weight: 155.26

Names & synonyms

(Isothiocyanatomethyl)cyclohexaneRefChem:406575622-930-152395-66-1Cyclohexanemethyl isothiocyanateCyclohexylmethyl isothiocyanateisothiocyanatomethylcyclohexaneMFCD00040881NSC400136cyclohexylmethanisothiocyanateSCHEMBL1448756CHEMBL2151142

Show more names

Cycloexanemethyl isothiocyanateCyclohexanemethyl isothiocyate, 99%Cyclohexane, (isothiocyanatomethyl)-

DTXSID80200405(Isothiocyanatomethyl)cyclohexane #CCA39566Cyclohexylmethyl isothiocyanate, 97%AKOS009159137NSC 400136NSC-400136AS-61174

Database identifiers

CAS: 52395-66-1
PubChem CID: 142928
DTXSID: DTXSID80200405
ChEMBL: CHEMBL2151142
EC Number: 622-930-1
Nikkaji: J1.712.594J

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 132

Physicochemical properties

Boiling point: 222 · 222-223 °C (lit.)
Density: 0.999 g/mL · 0.999 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5340(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Sensitive: Moisture Sensitive
BRN: 2079123 · 2079123
InChI: 1S/C8H13NS/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey: RYBJNWIQNLZNPE-UHFFFAOYSA-N
SMILES: S=C=NCC1CCCCC1
CAS DataBase Reference: 52395 · 52395-66-1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H319-H334-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 2810
hs_code: 29309090
risk_code: 20/21/22-36/37/38-42
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 23-26-36/37-45
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H334-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3