CAS 105640-07-1 4-(4'-Hydroxyphenyl)cyclohexanone (HCID 4598916)

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Basic information

CAS: 105640-07-1
Standard SMILES: O=C1CCC(c2ccc(O)cc2)CC1
InChIKey: SLJYPZJZQIHNGU-UHFFFAOYSA-N
Molecular formula: C12H14O2
Average molar mass: 190.24 g/mol
Monoisotopic mass: 190.09937969

Names & identifiers

Preferred name: 4-(4'-Hydroxyphenyl)cyclohexanone
IUPAC: 4-(4-hydroxyphenyl)cyclohexan-1-one
English name: 4-(4-Hydroxyphenyl)cyclohexanone
Molecular formula: C12H14O2
Molecular weight: 190.24

Names & synonyms

105640-07-1RefChem:5134314-(4'-hydroxyphenyl)cyclohexanone4-(4-Hydroxyphenyl)cyclohexanone4-(4-hydroxyphenyl)cyclohexan-1-oneMFCD00210693Cyclohexanone, 4-(4-hydroxyphenyl)-SCHEMBL433755CHEMBL4588840DTXSID804047244-(4-Hydroxy-phenyl)-cyclohexanoneAKOS005146050

Show more names

HOPCKLABOTEST-BB LT008474244-(4-Hydroxyphenyl)cyclohexa4-(P-Hydroxyphenyl)Cyclohexane4-(P-HYDROXYPHENYL)CYCLOHEXANONE4-(4'-HYDROXYPHENYL)-CYCLOHEXANONECyclohexanone,4-(4-hydroxyphenyl)-

SY021353H1316AMY33348BCP117974-(4-Oxocyclohexyl)phenolA801289A8013094-(4-Hydroxyphenyl) cyclohexanone

Database identifiers

CAS: 105640-07-1
PubChem CID: 4598916
DTXSID: DTXSID80404724
ChEMBL: CHEMBL4588840
EC Number: 423-920-8、600-672-0
Nikkaji: J2.110.418C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 194

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Physicochemical properties

Melting point: 170 · 170-175 °C
Boiling point: 357.2 · 357.2±42.0 °C(Predicted)
Density: 1.149 · 1.149±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: powder to crystal
pka: 10.1 · 10.10±0.30(Predicted)
color: White to Almost white
BRN: 3269332 · 3269332
InChI: InChI=1S/C12H14O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-2,5-6,10,13H,3-4,7-8H2
InChIKey: SLJYPZJZQIHNGU-UHFFFAOYSA-N
SMILES: C1(=O)CCC(C2=CC=C(O)C=C2)CC1
CAS DataBase Reference: 105640 · 105640-07-1(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 6 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

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