Basic information
- CAS
2949-22-6- Standard SMILES
CCOC(=O)CN=C=O- InChIKey
DUVOZUPPHBRJJO-UHFFFAOYSA-N- Molecular formula
- C5H7NO3
- Average molar mass
- 129.11 g/mol
- Monoisotopic mass
- 129.04259309
Names & identifiers
- Preferred name
- Ethyl isocyanatoacetate
- IUPAC
- ethyl 2-isocyanatoacetate
- English name
- Ethyl Isocyanatoacetate
- Molecular formula
- C5H7NO3
- Molecular weight
- 129.11
Names & synonyms
Ethyl isocyanatoacetate2949-22-6Isocyanatoacetic acid ethyl esterCarbethoxymethyl isocyanateEthoxycarbonylmethyl isocyanateAcetic acid, isocyanato-, ethyl esterIsocyanatoethyl acetateAcetic acid, 2-isocyanato-, ethyl esterEthyl glycolate isocyanateethyl N-(oxomethylene)glycinateNSC 6276EINECS 220-967-4
Show more names
ETHYL 2-ISOCYANATOACETATEEthyl isocyanotoacetateSM-Ⅱ-1Ethyl isocyanacetateEthyl isocynato acetateethylglycolateisocyanate
NSC 56429AI3-52377DTXSID3062738glycine, N-carbonyl-, ethyl esterACETIC ACID,ISOCYANATO,ETHYL ESTERRefChem:138963DTXCID8038011220-967-4
Database identifiers
- CAS
2949-22-6- PubChem CID
- 76283
- DTXSID
DTXSID3062738- EC Number
- 220-967-4
- Nikkaji
- J208.648D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 55.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Boiling point
- 67 · 67-68 °C/11 mmHg (lit.)
- Density
- 1.151 g/mL · 1.151 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.422(lit.)
- Flash point
- 163 °F · 163 °F
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- Liquid
- Specific Gravity
- 1.151 · 1.151
- color
- Clear colorless
- Water Solubility
- Reacts with water.
- Sensitive
- Moisture Sensitive
- BRN
- 970503 · 970503
- InChI
- InChI=1S/C5H7NO3/c1-2-9-5(8)3-6-4-7/h2-3H2,1H3
- InChIKey
- DUVOZUPPHBRJJO-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)CN=C=O
- CAS DataBase Reference
- 2949 · 2949-22-6(CAS DataBase Reference)
- EPA Substance Registry System
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (96%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (88%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H334 (98%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 10 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 CategoriesAcute Tox. 4 (96%)；Skin Irrit. 2 (96%)；Skin Sens. 1 (88%)；Eye Irrit. 2 (98%)；Resp. Sens. 1 (98%)；STOT SE 3 (96%)
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AI4450000
- ridadr
- 2206
- hs_code
- 29291000
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-isocyanato-, ethyl ester: ACTIVE
Applications
UsesEthyl isocyanate is a carboxylate organic compound and can be used in various chemial synthesis.Ethyl isocyanatoacetate has been used in the preparation of:6-(carboxymethylureido)-(±)-nicotine (CMUNic), nicotine immunogenethyl 8-carbamoyl-4-oxo-3,4-dihydroimidazo[5,1-d]-1,2,3,5-tetrazin-3-ylacetateimidazo[1,2-c]-quinazoline-2,5-(3H,6H)dione
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Related reactions
167 records
Compound notes
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