1,2-Ethanedione, 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-
Basic information
- CAS
56159-70-7- Standard SMILES
COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC- InChIKey
ULVSCSFZMZRZHJ-UHFFFAOYSA-N- Molecular formula
- C16H13ClO4
- Average molar mass
- 304.72 g/mol
- Monoisotopic mass
- 304.0502366
Names & identifiers
- Preferred name
- 1,2-Ethanedione, 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-
- IUPAC
- 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dione
- English name
- 2-Chloro-3' 4'-dimethoxybenzil 97
- Molecular formula
- C16H13ClO4
- Molecular weight
- 304.73
Names & synonyms
2-Chloro-3',4'-dimethoxybenzil1,2-Ethanedione, 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-RefChem:412058627-395-856159-70-71-(2-Chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1,2-dioneEthanedione, (2-chlorophenyl)(3,4-dimethoxyphenyl)-1-(2-Chlorophenyl)-2-(3,4-dimethoxyphenyl)-1,2-ethanedione2-Chloro-3 inverted exclamation marka,4 inverted exclamation marka-dimethoxybenzilBenzil-based compound, 23CHEMBL191822SCHEMBL1039115
Show more names
3,4-Dimethoxy-2'-chlorobenzil2-CHLORO-3' 4'-DIMETHOXYBENZIL 972-Chloro-3',4'-dimethoxybenzil 97%2-Chloro-3' 4'-dimethoxybenzil 972-Chloro-3′,4′-dimethoxybenzil, CAS 56159-70-7(2-chlorophenyl)(3,4-dimethoxyphenyl)-ethanedion1(-2-Chlorphenyl)-2-(4,3-dimethoxyphenyl)-1,2-ethanedione
DTXSID1069085SCHEMBL31327207BDBM22745ULVSCSFZMZRZHJ-UHFFFAOYSA-NMFCD00037469AKOS0159135972-Chloro-3',4'-dimethoxybenzil, 97%AS-87430
Database identifiers
- CAS
56159-70-7- PubChem CID
- 92036
- DTXSID
DTXSID1069085- ChEMBL
CHEMBL191822- EC Number
- 627-395-8
- Nikkaji
- J429.309F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 384
Physicochemical properties
- Melting point
- 119 · 119-123 °C(lit.)
- Boiling point
- 467.8 · 467.8±45.0 °C(Predicted)
- Density
- 1.267 · 1.267±0.06 g/cm3(Predicted)
- 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
- SMILES
- COc1ccc(cc1OC)C(=O)C(=O)c2ccccc2Cl
- EPA Substance Registry System
- Ethanedione, (2-chlorophenyl)(3,4-dimethoxyphenyl)- (56159-70-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 39 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 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Ethanedione, 1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-: INACTIVE
Applications
Uses2-Chloro-3′,4′-dimethoxybenzil (2-Chloro-3,4-dimethoxybenzil) may be used in the synthesis of 2-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)quinoxaline and 3-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2,5-diphenylcyclopenta-2,4-dienone.
General Description2-Chloro-3′,4′-dimethoxybenzil (CDMB, o-chlorobenzveratroin) is a specific inhibitor of human carboxylesterase-2 (hCE-2).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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