Home > Compound List > Compound details
56159-70-7 molecular structure
click picture or here to close

1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione

ChemBase ID: 147607
Molecular Formular: C16H13ClO4
Molecular Mass: 304.72502
Monoisotopic Mass: 304.05023658
SMILES and InChIs

SMILES:
COc1ccc(cc1OC)C(=O)C(=O)c1ccccc1Cl
Canonical SMILES:
COc1cc(ccc1OC)C(=O)C(=O)c1ccccc1Cl
InChI:
InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3
InChIKey:
ULVSCSFZMZRZHJ-UHFFFAOYSA-N

Cite this record

CBID:147607 http://www.chembase.cn/molecule-147607.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
IUPAC Traditional name
1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
Synonyms
1-(2-Chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
2-Chloro-3′,4′-dimethoxybenzil
1-(2-氯苯基)-2-(3,4-二甲氧基苯基)乙烷-1,2-二酮
2-氯-3′,4′-二甲氧基苯偶酰
CAS Number
56159-70-7
MDL Number
MFCD00037469
PubChem SID
162241794
24878591
PubChem CID
92036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
542229 external link Add to cart Please log in.
Data Source Data ID
PubChem 92036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5334287  LogD (pH = 7.4) 3.5334287 
Log P 3.5334287  Molar Refractivity 79.804 cm3
Polarizability 30.646723 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
119-123 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H4(CO)2C6H3(OCH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 542229 external link
Packaging
25, 500 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle