5-Chloro-2-adamantanone

HCID 334400

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 20098-17-3
Standard SMILES: O=C1C2CC3CC1CC(Cl)(C3)C2
InChIKey: JPEOUSFBWXVGFX-UHFFFAOYSA-N
Molecular formula: C10H13ClO
Average molar mass: 184.66 g/mol
Monoisotopic mass: 184.0654927

Names & identifiers

Preferred name: 5-Chloro-2-adamantanone
IUPAC: 5-chloroadamantan-2-one
English name: 5-CHLORO-2-ADAMANTANONE
Molecular formula: C10H13ClO
Molecular weight: 184.66

Names & synonyms

5-Chloro-2-adamantanoneDTXSID80319081RefChem:534507DTXCID80270204887-081-35-chloroadamantan-2-one20098-17-3Adamantan-4-one, 1-chloroMFCD007985995-chloro-2 adamantanone5-chloroadamantane-2-oneNSC339495

Show more names

CLADONAKOS BC-05005-CLORO-2-ADAMANTONE5-CHLORO-1-ADAMANTANONE5-Chloro-2-ketoadamantane

Tricyclo[3.3.1.13,7]decan-2-one, 5-chloro-SCHEMBL232917AKOS016844283NSC-339495AS-121615-chloro-2-adamantoneC2140CS-0128441

Database identifiers

CAS: 20098-17-3
PubChem CID: 334400
DTXSID: DTXSID80319081
EC Number: 887-081-3

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 230

Experimental & physicochemical properties

Kovats Retention Index1483

Physicochemical properties

Melting point: 200 °C · 200 °C
Boiling point: 289.1 · 289.1±33.0 °C(Predicted)
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: soluble in Methanol
form: powder to crystal
color: White to Almost white
InChI: InChI=1S/C10H13ClO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
InChIKey: JPEOUSFBWXVGFX-UHFFFAOYSA-N
SMILES: C12CC3(Cl)CC(CC(C3)C1=O)C2
CAS DataBase Reference: 20098 · 20098-17-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36
HS Code: 2914.29 · 2914.29.5000
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.