Basic information
- CAS
626-35-7- Standard SMILES
CCOC(=O)C[N+](=O)[O-]- InChIKey
FTKASJMIPSSXBP-UHFFFAOYSA-N- Molecular formula
- C4H7NO4
- Average molar mass
- 133.1 g/mol
- Monoisotopic mass
- 133.0375077
Names & identifiers
- Preferred name
- Ethyl nitroacetate
- IUPAC
- ethyl 2-nitroacetate
- English name
- Ethyl nitroacetate
- Molecular formula
- C4H7NO4
- Molecular weight
- 133.1
Names & synonyms
Ethyl nitroacetate626-35-7Nitroacetic acid ethyl esterAcetic acid, nitro-, ethyl esterAcetic acid, 2-nitro-, ethyl esterNSC-423027SX8B7W4RDDTXSID9060817RefChem:139017DTXCID1043415210-944-7ethyl 2-nitroacetate
Show more names
Ethyl nitrocetateJACS-626-35-72-nitrobutanoateEthlnitroacetateEthylNitroacetate>Ethylnitroacetate,97%Ethyl nitroacetate,98%
EthylnitroacetateMFCD00007403nitro ethyl acetateEINECS 210-944-7NSC 42302BRN 1210027ethyinitroacetate2-Nitroacetic Acid Ethyl Ester; Ethyl 2-Nitroacetate; Ethyl Nitroacetate; NSC 42302; Nitroacetic Acid Ethyl Ester
Database identifiers
- CAS
626-35-7- PubChem CID
- 69379
- DTXSID
DTXSID9060817- UNII
- 7SX8B7W4RD
- EC Number
- 210-944-7
- Nikkaji
- J135.425F
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 116
Physicochemical properties
- Boiling point
- 105 · 105-107 °C/25 mmHg (lit.)
- Density
- 1.199 g/mL · 1.199 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.424(lit.)
- Flash point
- 198 °F · 198 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
- pka
- 1 · pK1:5.85 (25°C)
- form
- Liquid
- color
- Clear colorless to slightly yellow
- Water Solubility
- Slightly soluble in water. Soluble in chloroform and ethyl acetate.
- BRN
- 1210027 · 1210027
- InChI
- 1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3
- InChIKey
- FTKASJMIPSSXBP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C[N+]([O-])=O
- CAS DataBase Reference
- 626 · 626-35-7(CAS DataBase Reference)
- FDA UNII
- 7 SX8B7W4RD · 7SX8B7W4RD
- NIST Chemistry Reference
- Acetic acid, nitro-, ethyl ester(626-35-7)
- EPA Substance Registry System
- Acetic acid, nitro-, ethyl ester (626-35-7)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H315-H319
- Precautionary statements
- 280 g-P305+P351+P338 · P280g-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 38 · 38
- Safety Statements
- 23 · 23-24/25-37
- WGK Germany
- 2 · 2
- RTECS
- 1074000 · AJ1074000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- IRRITANT, KEEP COLD
- HS Code
- 29159080 · 29159080
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (30%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (80%)；STOT SE 3 (30%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- AJ1074000
- hs_code
- 29159080
- risk_code
- 38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 23-24/25-37
- hazard_class
- IRRITANT, KEEP COLD
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H315-H319
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-nitro-, ethyl ester: INACTIVE
Applications
UsesEthyl Nitroacetate is an ester of nitrocarboxylic acid used as an intermediate in the preparation of unsubstituted amino acids.
UsesEthyl nitroacetate has been used in the synthesis of γ-oxoacids via Michael addition reaction with α,β-unsaturated ketones, fuctionalization of C4-position on pyrimidine and C6-position on 2-deoxyguanosine to produce novel nucleosides, facile synthesis of α,α-diisobutylglycine, synthesis of DL-4,4-difluoroglutamic acid. It is also used as an intermediate in the preparation of unsubstituted amino acids.
Upstream & downstream products
Upstream raw materials
Downstream products
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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
206 records
Compound notes
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