2,4,4'-Trihydroxydeoxybenzoin

HCID 640096CAS 17720-60-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: KLFCJXAPIFIIFR-UHFFFAOYSA-N
Molecular formula: C14H12O4
Average molar mass: 244.24 g/mol
Monoisotopic mass: 244.07355886

Overview

structure in first source

Names & identifiers

Preferred name: 2,4,4'-Trihydroxydeoxybenzoin
IUPAC: 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanone
English name: 1-(2,4-DIHYDROXY-PHENYL)-2-(4-HYDROXY-PHENYL)-ETHANONE
Molecular formula: C14H12O4
Molecular weight: 244.24

Names & synonyms

RefChem:9086772,4,4'-Trihydroxydeoxybenzoin17720-60-41-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethanoneMFCD004981621-(2,4-Dihydroxy-phenyl)-2-(4-hydroxy-phenyl)-ethanone1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)ethan-1-one423150-69-0ethanone, 1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-CHEMBL1932001-(2,4-DIHYDROXY-PHENYL)2 (4-HYDRO XY-PHENYL)-ETHANONEOprea1_494118

Show more names

2',4'-DihyOTAVA-BB BB7020210418Ipriflavone Impurity 132,4-Dihydroxyphenyl 4'-hydroxybenzyl ketone1-(2,4-DIHYDROXY-PHENYL)-2-(4-HYDROXY-PHENYL)-ETH2',4'-Dihydroxy-2-(4-hydroxyphenyl)acetophenone,97%Ethanone,1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-(2,4-Dihydroxyphenyl)-2-2-(4-hydroxyphenyl)ethanone

SCHEMBL3122431-(2,4-Dihydroxy-Phenyl)2 (4-hydroxy-phenyl)-Ethanone2,4,4'-TrihydroxydesoxybenzoinSCHEMBL305030142,4,4''-Trihydroxydeoxybenzoin2,4,4''-terthydroxydeoxybenzoinDTXSID00348696KLFCJXAPIFIIFR-UHFFFAOYSA-N

Database identifiers

CAS: 17720-60-4
PubChem CID: 640096
DTXSID: DTXSID00348696
ChEMBL: CHEMBL193200
EC Number: 685-504-4
Nikkaji: J1.272.361J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 284

Experimental & physicochemical properties

LogP2.54

Physicochemical properties

Melting point: 192 °C · 192 °C
Boiling point: 499 · 499.0±14.0 °C(Predicted)
Density: 1.38 · 1.380
storage temp.: Inert atmosphere,Room Temperature
form: Solid
pka: 7.62 · 7.62±0.35(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C14H12O4/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,15-16,18H,7H2
InChIKey: KLFCJXAPIFIIFR-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(O)C=C1O)CC1=CC=C(O)C=C1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 43 · 43
Safety Statements: 36 · 36/37

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (90.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 11 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 CategoriesSkin Irrit. 2 (90.9%)

Safety data

risk_code: 43
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 36/37
Hazard statements: H317
Precautionary statements: P280

Chemistry & industry

Preparation methods

PreparationPreparation by reaction of p-hydroxyphenylacetic acid with resorcinol in the presence of boron trifluoride etherate under argon on a water bath for 1 h (98%), at 100° for 1 h (70%) or for 15 min (40%).