CAS 34301-54-7 1-Adamantylthiol (HCID 99730)

Overview

structure in first source

Names & identifiers

Preferred name: 1-Adamantylthiol
IUPAC: adamantane-1-thiol
English name: 1-Adamantanethiol
Molecular formula: C10H16S
Molecular weight: 168.3

Names & synonyms

1-Adamantanethiol34301-54-71-AdamantylthiolTricyclo(3.3.1.13,7)decane-1-thiolL54Q8GF3SITricyclo(3.3.1.1(3,7))decane-1-thiolNSC-193486Tricyclo[3.3.1.13,7]decane-1-thiolDTXSID10187871RefChem:429059DTXCID70110362adamantane-1-thiol

Show more names

1-AdSH1-AdmSHAKOS BC-0509CHEMBRDG-BB 40139181-MERCAPTOADAMANTANE1-AdaMantanethiol 95%

1-adamantyl hydrosulfideadamantanethiolMFCD00213530NSC 193486(3s,5s,7s)-Adamantane-1-thiol1-Adamantanethiol, 95%UNII-L54Q8GF3SI1-MERCAPTOADAMANTANES

Database identifiers

CAS: 34301-54-7
PubChem CID: 99730
DTXSID: DTXSID10187871
UNII: L54Q8GF3SI
EC Number: 628-498-0
Nikkaji: J88.933D

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 144

Physicochemical properties

Melting point: 99 · 99-106 °C
Boiling point: 237.8 · 237.8±9.0℃ (760 Torr)
Density: 1.09 · 1.09±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 94.2 · 94.2±16.7℃
storage temp.: 2 · Storage temp. 2-8°C
form: solid
pka: 11.05 · 11.05±0.20(Predicted)
Appearance: White to off-white Solid
Sensitive: Hygroscopic
InChI: InChI=1S/C10H16S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
InChIKey: ADJJLNODXLXTIH-UHFFFAOYSA-N
SMILES: C12(S)CC3CC(CC(C3)C1)C2
FDA UNII: 54 Q8GF3SI · L54Q8GF3SI
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H319
Precautionary statements: 301 · P301+P310+P330-P305+P351+P338
Hazard Codes: T,N
Risk Statements: 25 · 25-36-51/53
Safety Statements: 26 · 26-36/37-45-60-61
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
HS Code: 2930909899 · 2930909899
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Irrit. 2
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

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2930909899
risk_code: 25-36-51/53
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T,N
safety_code: 26-36/37-45-60-61
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H319
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. 3 OralEye Irrit. 2
Precautionary statements: P301+P310+P330-P305+P351+P338

Chemistry & industry

Applications · 3 items

UsesAT can be used to functionalize folic acid based polyethylene glycol-maleimide which can be used in the development of gold nanorod (AuNR) based mixtures for spatiotemporal delivery of anticancer therapeutics. It can also be used with 1-octadecanethiol which forms SAM on palladium/aluminum oxide (Pd/Al2O3) which finds potential application as a controlled catalyst.

UsesDisplaceable Monolayers and Microdisplacement Printing: 1-Adamantanethiol Assembly and Applications

General Description1-Adamantanethiol (AT) is a bulky caged hydrocarbon based thiol that has no free rotational configurations in its backbone. It forms a self-assembled monolayer (SAM) by attaching order close packed structured to the surface atoms.