Basic information
- CAS
6118-50-9- Standard SMILES
COC(=O)C(C)[N+](=O)[O-]- InChIKey
UHXOPEVCNMQIAA-UHFFFAOYSA-N- Molecular formula
- C4H7NO4
- Average molar mass
- 133.1 g/mol
- Monoisotopic mass
- 133.0375077
Names & identifiers
- Preferred name
- Methyl 2-nitropropanoate
- IUPAC
- methyl 2-nitropropanoate
- English name
- 2-Nitropropanoic acid methyl ester
- Molecular formula
- C4H7NO4
- Molecular weight
- 133.1
Names & synonyms
Methyl 2-nitropropanoateRefChem:8145616118-50-92-Nitropropanoic acid methyl estermethyl 2-nitro-propionatePropanoic acid, 2-nitro-, methyl esterPropionic acid, 2-nitro-, methyl esterMethyl2-nitropropanoateMethyl 2-nitropropionateMethyl 2-nitropropanoate #SCHEMBL1009849DTXSID80338237
Show more names
2-Nitropropionic acid methyl ester
GAA11850EN300-208460
Database identifiers
- CAS
6118-50-9- PubChem CID
- 547818
- DTXSID
DTXSID80338237- EC Number
- 612-095-1
- Nikkaji
- J129.147E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Boiling point
- 79 °C · 79 °C(Press: 5.0 Torr)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- pka
- 5.8 · 5.80±0.10(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Suppliers4 total
上海岚克医药科技发展有限公司0086-21-58956006
常州合晶化工有限公司85528066 13775048983 · [email protected]
Xuzhou B&C Chemical Technology Co., Ltd+86-400-0516-021 +86-15190678838 · [email protected]
徐州博康化学科技股份有限公司051686297676 · [email protected]
Related reactions
2 records
Compound notes
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