CAS 4411-25-0 1-Isocyanatoadamantane (HCID 2059995)

Names & identifiers

Preferred name: 1-Isocyanatoadamantane
IUPAC: 1-isocyanatoadamantane
English name: 1-ADAMANTYL ISOCYANATE
Molecular formula: C11H15NO
Molecular weight: 177.24

Names & synonyms

4411-25-01-isocyanatoadamantaneDTXSID90366127RefChem:433334DTXCID20317167628-215-01-Adamantyl isocyanate1-adamantylisocyanateMFCD001344051-isocyanato-adamantaneTricyclo[3.3.1.13,7]decane, 1-isocyanato-CTK4I7982

Show more names

RARECHEM AQ TC 10231-Admantyl Isocyanate2-isocyanatoadamantane1-adamantane isocyanate1-ADAMANTYL ISOCYANATE 98%

adamantanisocyanate1-Isocyanatotricyclo[3.3.1.13,7]decane; 1-Adamantane Isocyanate; 1-Adamantanyl Isocyanate; 1-Isocyanatoadamantane; Adamantyl IsocyanateAdamantyl isocyanate1-Isocyantoadamantane1-Adamantyl-isocyanateTricyclo[3.3.1.13,7]decane,1-isocyanato-Adamantane, 1-isocyanato-Oprea1_117454

Database identifiers

CAS: 4411-25-0
PubChem CID: 2059995
DTXSID: DTXSID90366127
EC Number: 628-215-0
Nikkaji: J344.365E

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 29.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 237

Physicochemical properties

Melting point: 144 · 144-146 °C (lit.)
Boiling point: 309.18 °C · 309.18°C (rough estimate)
Density: 1.029 · 1.0290 (rough estimate)
refractive index: 1.5302 · 1.5302 (estimate)
solubility: soluble in Acetone
form: Powder
color: White
InChI: InChI=1S/C11H15NO/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey: VBHCPGFCIQDXGZ-UHFFFAOYSA-N
SMILES: C12(N=C=O)CC3CC(CC(C3)C1)C2
CAS DataBase Reference: 4411 · 4411-25-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS08
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H315-H317-H319-H334-H335
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-27-36/37/39
RIDADR: 2206 · 2206
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1(b)
PackingGroup: III
HS Code: 29291090 · 29291090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Limited Quantities: 5 kg · 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 · 4 items

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 43 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 (97.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 2206
hs_code: 29291090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS07,GHS08
hazard_code: Xn
safety_code: 26-27-36/37/39
hazard_class: 6.1(b)
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H317-H319-H334-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses1-Adamantyl isocyanate may be used in the preparation of:adamantyl-functionalized nanoparticles, via thiol-isocyanate reaction of thiol-modified nanoparticles1 4-[3-(aryl or -cycloalkyl)ureido]butyryl compound4-(3-adamantan-1-yl-ureido)butyric acid, via reaction with 4-aminobutanoic acid in DMF 4-(3-adamantan-1-yl-ureido)butyryloxy compound12-(3-adamantan-1-yl-ureido) dodecanoic acid (AUDA) adamantyl-phenylsulfonamide ureas 1-adamantan-1-yl-3-(hydroxyalkyl)ureas, via reaction with with hydroxyalkylamines

General Description1-Adamantyl isocyanate is an isocyanate derivative.