CAS 75945-91-4 4-Oxo-1-phenylcyclohexane-1-carboxylic acid (HCID 343886)

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Basic information

CAS: 75945-91-4
Standard SMILES: O=C1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: GLXVJOPRMXBHSI-UHFFFAOYSA-N
Molecular formula: C13H14O3
Average molar mass: 218.25 g/mol
Monoisotopic mass: 218.09429431

Names & identifiers

Preferred name: 4-Oxo-1-phenylcyclohexane-1-carboxylic acid
IUPAC: 4-oxo-1-phenylcyclohexane-1-carboxylic acid
English name: 4-OXO-1-PHENYLCYCLOHEXANECARBOXYLIC ACID
Molecular formula: C13H14O3
Molecular weight: 218.25

Names & synonyms

4-oxo-1-phenylcyclohexane-1-carboxylic acidRefChem:526127996-505-74-OXO-1-PHENYLCYCLOHEXANECARBOXYLIC ACID75945-91-4MFCD062083114-oxo-1-phenyl-Cyclohexanecarboxylic acidNSC4004584-oxo-1-phenylcyclohexanecarboxylicacidSCHEMBL6317914-carboxy-4-phenylcyclohexanoneDTXSID30322106

Show more names

NSC 400458RARECHEM AL BO 11424-oxo-phenylcyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-oxo-1-phenyl-

GLXVJOPRMXBHSI-UHFFFAOYSA-NADA94591AKOS022182150AB23258NSC-4004581-Phenyl-4-oxocyclohexanecarboxylic AcidAS-38304DA-03021

Database identifiers

CAS: 75945-91-4
PubChem CID: 343886
DTXSID: DTXSID30322106
EC Number: 996-505-7
Nikkaji: J1.745.632F

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 280

Physicochemical properties

Melting point: 120 · 120-121 °C(Solv: benzene (71-43-2))
Boiling point: 408.7 · 408.7±45.0 °C(Predicted)
Density: 1.227 · 1.227±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.98 · 3.98±0.20(Predicted)
Appearance: white solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918300090 · 2918300090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.