5-(4-(Dimethylamino)phenyl)-1,3-cyclohexanedione

HCID 730117

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Basic information

CAS: 144128-70-1
Standard SMILES: CN(C)c1ccc(C2CC(=O)CC(=O)C2)cc1
InChIKey: WANNTJAQMZXABU-UHFFFAOYSA-N
Molecular formula: C14H17NO2
Average molar mass: 231.29 g/mol
Monoisotopic mass: 231.12592878

Names & identifiers

Preferred name: 5-(4-(Dimethylamino)phenyl)-1,3-cyclohexanedione
IUPAC: 5-[4-(dimethylamino)phenyl]cyclohexane-1,3-dione
English name: 5-[4-(Dimethylamino)phenyl]-1,3-cyclohexanedione
Molecular formula: C14H17NO2
Molecular weight: 231.29

Names & synonyms

144128-70-15-[4-(Dimethylamino)phenyl]-1,3-cyclohexanedione5-(4-(Dimethylamino)phenyl)-1,3-cyclohexanedioneRefChem:299775623-967-65-[4-(Dimethylamino)Phenyl]Cyclohexane-1,3-Dione5-(4-(Dimethylamino)phenyl)cyclohexane-1,3-dioneMaybridge1_003234Oprea1_596414AO-710/25079008SCHEMBL4421610HMS550K22

Show more names

RARECHEM AR PA 0041

DTXSID50352602WANNTJAQMZXABU-UHFFFAOYSA-NAKOS015908860SDCCGMLS-0066096.P001DB-042721CS-03605745-(4-dimethylamino-phenyl)-cyclohexane-1,3-dione1,3-Cyclohexanedione, 5-[4-(dimethylamino)phenyl]-

Database identifiers

CAS: 144128-70-1
PubChem CID: 730117
DTXSID: DTXSID50352602
EC Number: 623-967-6

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 287

Physicochemical properties

Melting point: 191 · 191-196 °C(lit.)
Boiling point: 415.3 · 415.3±45.0 °C(Predicted)
Density: 1.147 · 1.147±0.06 g/cm3(Predicted)
pka: 4.74 · 4.74±0.20(Predicted)
InChI: 1S/C14H17NO2/c1-15(2)12-5-3-10(4-6-12)11-7-13(16)9-14(17)8-11/h3-6,11H,7-9H2,1-2H3
InChIKey: WANNTJAQMZXABU-UHFFFAOYSA-N
SMILES: CN(C)c1ccc(cc1)C2CC(=O)CC(=O)C2
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2914290090 · 2914290090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.