Basic information
- CAS
92-15-9- Standard SMILES
COc1ccccc1NC(=O)CC(C)=O- InChIKey
KYYRTDXOHQYZPO-UHFFFAOYSA-N- Molecular formula
- C11H13NO3
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.08954328
Names & identifiers
- Preferred name
- Acetoacet-o-anisidide
- IUPAC
- N-(2-methoxyphenyl)-3-oxobutanamide
- English name
- o-Acetoacetaniside
- Molecular formula
- C11H13NO3
- Molecular weight
- 207.23
Names & synonyms
N-(2-Methoxyphenyl)-3-oxobutanamide92-15-9O-ACETOACETANISIDIDEAcetoacet-o-anisidideN-Acetoacetyl-o-anisidine2'-MethoxyacetoacetanilideAcetoacetyl-o-anisidideAcetoacetyl-o-anisidineo-MethoxyacetoacetanilideAcetoacetic acid o-anisidide2-Acetoacetylaminoanisole2-Methoxyacetoacetanilide
Show more names
AAOA2-acetoacetanisidideAKOS BC-1802AKOS B029148AcetoacetanisideAcetoacetanisidideO-ACETOACETANISIDETIMTEC-BB SBB003476Acetacet-O-anisidine
Acetoacet-o-anisidino-Anisidine, acetoactyl-Acetoacetyl-o-anisideButanamide, N-(2-methoxyphenyl)-3-oxo-1-Acetoacetylamino-2-methoxybenzeneo-Anisidine, acetoacetyl-NSC 7563Acetoacet-2-anisidide
Database identifiers
- CAS
92-15-9- PubChem CID
- 7078
- DTXSID
DTXSID9026558- ChEMBL
CHEMBL1873009- UNII
- 6VBR220ROM
- EC Number
- 202-131-0
- Nikkaji
- J4.649C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 240
Experimental & physicochemical properties
Physical DescriptionCBI
Collision Cross Section152.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9026558]
Physicochemical properties
- Melting point
- 85 · 85-87 °C(lit.)
- Boiling point
- 346.25 °C · 346.25°C (rough estimate)
- Density
- 1.132 · 1.1320
- vapor density
- 7 · 7
- refractive index
- 1.51 · 1.5100 (estimate)
- Flash point
- 325 °F · 325°F (OC)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 11.26 · 11.26±0.46(Predicted)
- color
- Crystals
- CAS DataBase Reference
- 92 · 92-15-9(CAS DataBase Reference)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 224 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Regulatory Information
Chemical: Butanamide, N-(2-methoxyphenyl)-3-oxo-
Butanamide, N-(2-methoxyphenyl)-3-oxo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanamide, N-(2-methoxyphenyl)-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)
Status: Active Update: 08-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/14534
Butanamide, N-(2-methoxyphenyl)-3-oxo-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- BZ5600000
- hs_code
- 29242998
- Toxicity
- skn-rbt 500 mg/24H MLD 28ZPAK -,116,72
- risk_code
- 22
- Signal word
- Warning
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 25,000 - <50,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Butanamide, N-(2-methoxyphenyl)-3-oxo-: ACTIVE
Applications
Useso-Acetoacetaniside is used a intermediate for the manufacture of organic pigments.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
1 records
Compound notes
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