Basic information
- CAS
39562-27-1- Standard SMILES
COC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(C)=O- InChIKey
APKKCRAKPMSAEI-UHFFFAOYSA-N- Molecular formula
- C12H11NO5
- Average molar mass
- 249.22 g/mol
- Monoisotopic mass
- 249.06372245
Names & identifiers
- Preferred name
- Methyl 2-(2'-nitrobenzylidene)acetoacetate
- IUPAC
- methyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
- English name
- Methyl 2-(o-nitrobenzylidene)-acetoacetate
- Molecular formula
- C12H11NO5
- Molecular weight
- 249.22
Names & synonyms
39562-27-1methyl 2-(2'-nitrobenzylidene)acetoacetateRefChem:353772Nifedipine EP Impurity Cmethyl 2-[(2-nitrophenyl)methylidene]-3-oxobutanoate2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl EsterMethyl (E/Z)-2-(2-Nitrobenzylidene)-3-oxobutanoateNifedipine Imp. C (EP); Methyl (E/Z)-2-(2-Nitrobenzylidene)-3-oxobutanoate; Nifedipine Imp. C (EP) as E/Z-Mixture; Nifedipine Impurity C as E/Z-MixtureSCHEMBL3131441DTXSID70865961AKOS015996898Nifedipine EP Impurity C (E-Isomer)
Show more names
RMA02408Nifedipine-3Nifedipine Impurity 4Nifendipine Impurity 122-NitrobenzylidenmethylesterDivalproex Sodium Impurity 32-NITROBENZYLIDENEMETHYLESTERAzilsartan medoxomil impurity306Nifedipine Intermediate ImpurityMethyl (E/Z)-2-(2-Nitrobenzylidene)
FN26294SS-4438Methyl-2-(2-nitrobenzyliden)acetoacetateMethyl 2-(o-nitrobenzylidene)acetoacetateNS000055602-(2-nitrobenzylidene)-acetoacetic acid methyl estermethyl 2-[(2-nitrophenyl)methylene]-3-oxo-butanoate2-[(2-Nitrophenyl)methylene]-3-oxo-butanoic aci d methyl ester
Properties
Computed structural properties
- XLogP
- 1.7
- 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
- 100 · 100-101℃ (ethanol )
- Boiling point
- 395.9 · 395.9±32.0 °C(Predicted)
- Density
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- Stability
- Light Sensitive
- FDA UNII
- 1 ZDT0OJI · CT1ZDT0OJI
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 317 · H317-H411
- Precautionary statements
- 271 · P271-P261-P273-P280
- Hazard Codes
- Xi,N
- Risk Statements
- 43 · 43-51/53
- Safety Statements
- 24 · 24-37-61
- HS Code
- 2918999090 · 2918999090
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationREACH registered substance: Methyl 2-(2-nitrobenzylidene)acetoacetate (EC: 400-650-9)
Hazard Classes and Categories
Acute Tox. 4 (100%)
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- hs_code
- 2918999090
- risk_code
- 43-51/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- hazard_code
- Xi,N
- safety_code
- 24-37-61
- Hazard statements
- H317-H411
- REACH Registrations
- Inactive
- Precautionary statements
- P271-P261-P273-P280
Chemistry & industry
Applications
Uses2-(2-Nitrobenzylidene)-3-oxobutanoic Acid, Methyl Ester (cas# 39562-27-1) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers67 total
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]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州朗欧生物科技有限公司15876533741 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
山东艾莎科技有限公司15092135101 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
Related reactions
3 records
Compound notes
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