CAS 1026231-36-6 Methyl 2-nitroacetate (HCID 17206)

Overview

RN & N1 from CA Col 90 Form Index

Names & identifiers

Preferred name: Methyl 2-nitroacetate
IUPAC: methyl 2-nitroacetate
English name: Methyl nitroacetate
Molecular formula: C3H5NO4
Molecular weight: 119.08

Names & synonyms

Methyl nitroacetateMethyl 2-nitroacetate2483-57-0Nitroacetic acid methyl esterACETIC ACID, NITRO-, METHYL ESTERDTXSID10179539RefChem:166074DTXCID20102030219-622-0MFCD00075480Acetic acid, 2-nitro-, methyl esterEINECS 219-622-0

Show more names

Methyl nitrozcetateMethylNitroacetate>Methylnitroacetate,98%METHYL ALFA NITROACETATEnitro-aceticacimethylester

NSC 16153BRN 17586704-02-00-00537 (Beilstein Handbook Reference)NSC-16153methyl nitro acetateMethyl2-nitroacetateMethyl a-nitroacetateMethyl alpha-nitroacetate

Database identifiers

CAS: 1026231-36-6、2483-57-0
PubChem CID: 17206
DTXSID: DTXSID10179539
UNII: 9W8QWD5RU2
EC Number: 219-622-0
Nikkaji: J129.146G

Properties

Computed structural properties

XLogP: 0.1
Topological polar surface area: 72.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 104

Physicochemical properties

Boiling point: 195 · 195-198 °C (lit.)
Density: 1.294 g/mL · 1.294 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.425(lit.)
Flash point: 221 °F · 221 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Miscible with ethanol, ether and most organic solvents.
form: clear liquid
pka: 5.73 · 5.73±0.29(Predicted)
color: Colorless to Light yellow
Sensitive: Light Sensitive
BRN: 1758670 · 1758670
InChI: InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3
InChIKey: ALBSWLMUHHZLLR-UHFFFAOYSA-N
SMILES: C(OC)(=O)C[N+]([O-])=O
CAS DataBase Reference: 2483 · 2483-57-0(CAS DataBase Reference)
NIST Chemistry Reference: Acetic acid, nitro-, methyl ester(2483-57-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 2 · 2
RTECS: 1093000 · AJ1093000
F: 8 · 8
HS Code: 29161995 · 29161995
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 8
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 2
rtecs: AJ1093000
hs_code: 29161995
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl nitroacetate is used in the synthesis of aromatic and heteroaromatic linear (E)-alfa-nitro-arylpentenoates. It is also used to prepare phenyliodonium ylide. Further, it is utilized in the highly enantioselective and diastereoselective copper(I)-catalyzed cyclopropanation of alkenes. In addition to this, it is employed in the production of methyl (Z)-2-nitro-3-(4-nitrophenyl)-2-propenoate through reaction with 4-nitrobenzylideneaniline.