4,4'-Dimethoxybenzoin

HCID 95415CAS 119-52-8

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Basic information

Standard SMILES: COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
Molecular formula: C16H16O4
Average molar mass: 272.29 g/mol
Monoisotopic mass: 272.10485899

Names & identifiers

Preferred name: 4,4'-Dimethoxybenzoin
IUPAC: 2-hydroxy-1,2-bis(4-methoxyphenyl)ethanone
English name: ANISOIN
Molecular formula: C16H16O4
Molecular weight: 272.3

Names & synonyms

119-52-8Anisoin4,4'-DimethoxybenzoinEthanone, 2-hydroxy-1,2-bis(4-methoxyphenyl)-NSC-7960NSC-8504KUY567Z2QLDTXSID60883311RefChem:506665DTXCID50893247204-330-82-Hydroxy-1,2-bis(4-methoxyphenyl)ethanone

Show more names

Anisoin,95%Anisoin >4,4'-anisoinTIMTEC-BB SBB006267

p-AnisoinMFCD00008411p,p'-DimethoxybenzoinBenzoin, 4,4'-dimethoxy-2-hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-oneBenzoin,4'-dimethoxy-4,4'-Anisoin1,2-bis(4-methoxyphenyl)-2-hydroxyethan-1-one

Database identifiers

CAS: 119-52-8
PubChem CID: 95415
DTXSID: DTXSID60883311
ChEMBL: CHEMBL370299
UNII: KUY567Z2QL
EC Number: 204-330-8
Nikkaji: J312C

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 302

Physicochemical properties

Melting point: 108 · 108-111 °C(lit.)
Boiling point: 335.35 °C · 335.35°C (rough estimate)
Density: 1.1105 · 1.1105 (rough estimate)
refractive index: 1.435 · 1.4350 (estimate)
storage temp.: 30 °C · Store below +30°C.
pka: 12.14 · 12.14±0.20(Predicted)
form: Powder
color: Pale yellow to beige
Water Solubility: Soluble in water, ethanol and acetone.
BRN: 3211892 · 3211892
InChI: InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3
InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C=C1)C(O)C1=CC=C(OC)C=C1
CAS DataBase Reference: 119 · 119-52-8(CAS DataBase Reference)
EPA Substance Registry System: 2 · Ethanone, 2-hydroxy-1,2-bis(4-methoxyphenyl)- (119-52-8)
UNSPSC Code: 12352115 · 12352115
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29145090 · 29145090
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29145090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesAnisoin is a useful pre-chromatographic derivatization fluorogenic reagent for LC (liquid chromatography) analysis of guanidino compounds. It is widely used as photoinitiators in polymerization reactions. It is widely used in UV curing inks, wood coatings, paper coatings, optical fiber, PCB, screen printing, paper varnish and other surfaces.