Basic information
- CAS
39562-17-9- Standard SMILES
COC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O- InChIKey
LYUBYLJQOZIBQB-UHFFFAOYSA-N- Molecular formula
- C12H11NO5
- Average molar mass
- 249.22 g/mol
- Monoisotopic mass
- 249.06372245
Names & identifiers
- Preferred name
- Methyl 2-((3-nitrophenyl)methylene)-3-oxobutanoate
- IUPAC
- methyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
- English name
- Methyl 3-nitrobenzylideneacetoacetate
- Molecular formula
- C12H11NO5
- Molecular weight
- 249.22
Names & synonyms
Methyl 2-[(3-Nitrophenyl)methylene]-3-oxobutanoateMethyl 2-((3-nitrophenyl)methylene)-3-oxobutanoateRefChem:35373539562-17-9Methyl 2-(3-nitrobenzylidene)acetoacetatemethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoatemethyl 3-nitrobenzylideneacetoacetateManidipine BenzylideneMethyl 2-(3-nitrobenzylidene)-acetoacetate119128-13-12-(3-NITROBENZYLIDENE)ACETOACETIC ACID METHYL ESTER(Z)-methyl 2-(3-nitrobenzylidene)-3-oxobutanoate
Show more names
Methyl (e)-2-(3-nitrobenzylidene)-3-oxobutanoateSALOR-INT L133515-1EANifedipine Impurity 11ETHYL 3-NITROBENZYLIDENACETOACETATEMETHYL 2-(M-NITROBENZYLIDENE)-ACETOACETATEMethyl 2-(3-nitrobenzylidene)-3-oxobutyrateMethyl 2-(3-nitrobenzylidene)-3-oxobutanoate3-Nitrobenzyliden acetessigsaeuremethylester
SCHEMBL6271821SCHEMBL30296654DTXSID10960166AKOS025117031methyl-2-(3-nitrobenzyliden)acetoacetateDB-019419NS00005748Methyl 2-(3-Nitrophenylmethylene)Acetoacetate
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 382
Physicochemical properties
- Melting point
- 158 °C · 158°C
- Boiling point
- 387 °C · 387°C
- Density
- 1.296 · 1.296
- Flash point
- 172 °C · 172°C
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform; Dichloromethane; DMSO
- form
- Solid
- color
- Yellow
- CAS DataBase Reference
- 39562 · 39562-17-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H410
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501
- Hazard Codes
- Xi,N
- Risk Statements
- 43 · 43-50/53
- Safety Statements
- 24 · 24-37-60-61
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
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8404
Hazard Classes and Categories
Acute Tox. 4 (33.3%)
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- risk_code
- 43-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 24-37-60-61
- Hazard statements
- H317-H410
- REACH Registrations
- Active
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P391-P501
Chemistry & industry
Applications
UsesMethyl 2-(3-Nitrobenzylidene)-3-oxobutanoate is a useful reactant in organic synthesis.
Upstream & downstream products
Downstream products
Suppliers63 total
苏州道澜生物医药科技有限公司15952404857 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Sichuan Biosynce Pharmatech Co., Ltd.[email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Related reactions
15 records
Compound notes
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