1-Acenaphthenone

HCID 75229

Notes Reactions

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Basic information

CAS: 2235-15-6
Standard SMILES: O=C1Cc2cccc3cccc1c23
InChIKey: JBXIOAKUBCTDES-UHFFFAOYSA-N
Molecular formula: C12H8O
Average molar mass: 168.19 g/mol
Monoisotopic mass: 168.05751488

Names & identifiers

Preferred name: 1-Acenaphthenone
IUPAC: 2H-acenaphthylen-1-one
English name: 1-Acenaphthenone
Molecular formula: C12H8O
Molecular weight: 168.19

Names & synonyms

1-Acenaphthenone2235-15-6Acenaphthenone1(2H)-Acenaphthylenone2-Acenaphthenone7-AcenaphthenoneNSC 187561-acenaphthone2-acenaphthone81QD8CCK3VNSC 22341acenaphthylen-1-one

Show more names

Acenaphthylen-1(2H)-oneAKOS 94209AURORA KA-3379Acenaphthen-1-one1-Acenaphthenone >1(2H)-Acenaphthylenone

BRN 0972151DTXSID50176885NSC-18756NSC-22341UNII-81QD8CCK3V4-07-00-01354 (Beilstein Handbook Reference)RefChem:74797DTXCID4099376

Database identifiers

CAS: 2235-15-6
PubChem CID: 75229
DTXSID: DTXSID50176885
ChEMBL: CHEMBL1528162
UNII: 81QD8CCK3V
EC Number: 878-480-3
Nikkaji: J54.035H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 233

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 122 °C · 122 °C
Boiling point: 180 °C · 180 °C / 20mmHg
Density: 1.279 · 1.279±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Solid
color: Yellow to Orange
InChI: InChI=1S/C12H8O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2
InChIKey: JBXIOAKUBCTDES-UHFFFAOYSA-N
SMILES: C1(=O)C2C3C(C=CC=2)=CC=CC=3C1
EWG's Food Scores: 1 · 1
FDA UNII: 81 QD8CCK3V · 81QD8CCK3V
NIST Chemistry Reference: 1 · 1-Acenaphenone(2235-15-6)
Symbol(GHS): 9 · GHS09
Signal word: Warning
Hazard statements: 410 · H410-H400
Precautionary statements: 273 · P273-P391-P501-P273-P391-P501
RTECS: 1070100 · AB1070100
HS Code: 2907.29 · 2907.29.9000
Toxicity: 50 · mouse,LD50,intravenous,100mg/kg (100mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01783,

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

rtecs: AB1070100
hs_code: 2907.29.9000
Toxicity: mouse,LD50,intravenous,100mg/kg (100mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01783,
Signal word: Warning
Symbol(GHS): GHS09
Hazard statements: H410-H400
Precautionary statements: P273-P391-P501-P273-P391-P501

Chemistry & industry

Applications

Uses1-Acenaphthenone is a product of the photolysis (and microbial metabolism) of acenaphthene, a polycyclic hydrocarbon that has potential to act as polyploidizing agents in plants.