4,4'-Dimethoxybenzil

HCID 71043CAS 1226-42-2

Substructure search Find similar structures

Basic information

Standard SMILES: COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
Molecular formula: C16H14O4
Average molar mass: 270.28 g/mol
Monoisotopic mass: 270.08920893

Overview

structure given in first source

Names & identifiers

Preferred name: 4,4'-Dimethoxybenzil
IUPAC: 1,2-bis(4-methoxyphenyl)ethane-1,2-dione
English name: 4,4'-Dimethoxybenzil
Molecular formula: C16H14O4
Molecular weight: 270.28

Names & synonyms

4,4'-Dimethoxybenzil1226-42-2Anisilp,p'-DimethoxybenzilNSC-1921898DR7869CRRefChem:506664214-960-5p-Anisil1,2-bis(4-methoxyphenyl)ethane-1,2-dioneBis(4-methoxyphenyl)ethanedioneEthanedione, bis(4-methoxyphenyl)-

Show more names

Anisil, 98+%p-Anisil >p-AnisilP-P'-DIMETHOXYBENZILp-Anisil, Di-p-anisoyl

1,2-ethanedione, 1,2-bis(4-methoxyphenyl)-4,4-DimethoxybenzilMFCD00008405bis(4-methoxyphenyl)ethane-1,2-dione4,4'-Dimethoxydibenzoyl1,2-Bis(4-methoxyphenyl)-1,2-ethanedione1,2-bis(4-methoxyphenyl)-ethane-1,2-dioneDi-p-anisoyl

Database identifiers

CAS: 1226-42-2
PubChem CID: 71043
DTXSID: DTXSID3061631
ChEMBL: CHEMBL191513
UNII: 98DR7869CR
EC Number: 214-960-5
Nikkaji: J38.985D

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 20
Formal charge: 0
Complexity: 302

Experimental & physicochemical properties

SpringerMaterials PropertiesAngular frequency

Physicochemical properties

Melting point: 132 · 132-134 °C(lit.)
Boiling point: 373.4 °C · 373.4°C (rough estimate)
Density: 1.2117 · 1.2117 (rough estimate)
refractive index: 1.5447 · 1.5447 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 50 mg/mL · DMSO : 50 mg/mL (184.99 mM);Water : < 0.1 mg/mL (insoluble)
form: Fine Crystalline Powder
color: Yellow
Water Solubility: Insoluble in water.
BRN: 531345 · 531345
InChI: InChI=1S/C16H14O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
SMILES: C(C1=CC=C(OC)C=C1)(=O)C(C1=CC=C(OC)C=C1)=O
CAS DataBase Reference: 1226 · 1226-42-2(CAS DataBase Reference)
FDA UNII: 98 DR7869CR · 98DR7869CR
EPA Substance Registry System: Anisil (1226-42-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36/37-26
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29145090 · 29145090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

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

Hazard information

Regulatory InformationEthanedione, bis(4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesEye Irrit. 2A (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29145090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36/37-26
Storage Class: 11 - Combustible Solids

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,2-Ethanedione, 1,2-bis(4-methoxyphenyl)-: ACTIVE

Applications

UsesAnisil is a biochemical utilized in the preparation of substituted bis(dithiolene)nickel complex. Further, it is used in the preparation of 3-[4,5-bis-(4-methoxy-phenyl)-1H-imidazol-2-yl]-pyridine by reacting with pyridine-3-carbaldehyde.