Basic information
- CAS
4433-79-8- Standard SMILES
COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl- InChIKey
MOUVJGIRLPZEES-UHFFFAOYSA-N- Molecular formula
- C12H14ClNO4
- Average molar mass
- 271.69 g/mol
- Monoisotopic mass
- 271.0611356
Names & identifiers
- Preferred name
- 4'-Chloro-2',5'-dimethoxyacetoacetanilide
- IUPAC
- N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
- English name
- 4'-Chloro-2',5'-dimethoxyacetoacetanilide
- Molecular formula
- C12H14ClNO4
- Molecular weight
- 271.7
Names & synonyms
4433-79-84'-Chloro-2',5'-dimethoxyacetoacetanilideN-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanamideNaphtol AS-IRGNaphtol AS-LGLLNaphtanilide LRGNaphtazol 4JNaphthol AS 13GHDTXSID50292652,5-Dimethoxy-4-chloroacetoacetanilideC.I. 37613Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-
Show more names
AS-IRGNAPHTHOL AS-IRGNAPTHOL AS-IRGchinizolSanatol IRGYellow Base GC.
UNII-J086QHJ1OCEINECS 224-638-6J086QHJ1OCNSC 50638NSC-50638DTXCID109265MOUVJGIRLPZEES-UHFFFAOYSA-EC 224-638-6
Database identifiers
- CAS
4433-79-8- PubChem CID
- 78170
- DTXSID
DTXSID5029265- ChEMBL
CHEMBL3185016- UNII
- J086QHJ1OC
- EC Number
- 224-638-6
- Nikkaji
- J8.727K
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 64.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Experimental & physicochemical properties
Physical DescriptionDry Powder
Collision Cross Section168.5 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID5029265]
Physicochemical properties
- Melting point
- 102 · 102-104°C
- Boiling point
- 432.7 · 432.7±45.0 °C(Predicted)
- Density
- 1.277 · 1.277
- vapor pressure
- 0 · 0-0.001Pa at 20-50℃
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 10.75 · 10.75±0.46(Predicted)
- Colour Index
- 37613 · 37613
- form
- Powder
- color
- White to Light yellow
- InChI
- InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
- InChIKey
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
This chemical does not meet GHS hazard criteria for 5.5% (8 of 146) of reports.
Warning
H302 (94.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 146 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-
Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 4'-chloro-2',5'-dimethoxyacetoacetanilide (EC: 224-638-6)
Hazard Classes and CategoriesAcute Tox. 4 (94.5%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2924.21.4500
- Signal word
- Warning
- Hazard statements
- H302-H412
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P273-P501
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 11,023 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-: ACTIVE
Applications
Uses4'-Chloro-2',5'-dimethoxyacetoacetanilide is used as intermediate for the manufacture of organic pigments.
Preparation methods
Preparation4-Chloro-2,5-dimethoxybenzenamine and Ethyl 3-oxobutanoate or 4-Methyleneoxetan2-onecondensation.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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