Methyl 2-nitroacetate

HCID 17206CAS 1026231-36-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)C[N+](=O)[O-]
InChIKey: ALBSWLMUHHZLLR-UHFFFAOYSA-N
분자식: C3H5NO4
평균 분자량: 119.08 g/mol
단동위원소 질량: 119.02185764

개요

RN & N1 from CA Col 90 Form Index

이름 및 식별자

우선 이름: Methyl 2-nitroacetate
IUPAC: methyl 2-nitroacetate
영어명: Methyl nitroacetate
분자식: C3H5NO4
분자량: 119.08

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 104

물리화학적 성질

끓는 점: 195 · 195-198 °C (lit.)
밀도: 1.294 g/mL · 1.294 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.425(lit.)
인화점: 221 °F · 221 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 에탄올, 에테르 및 대부분의 유기 용매와 혼합 가능합니다.
물리적 상태: 투명한 액체
산도 계수 (pKa): 5.73 · 5.73±0.29(Predicted)
색상: 무색~연황색
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
NIST: Acetic acid, nitro-, methyl ester(2483-57-0)

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
rtecs: AJ1093000
HS 번호: 29161995
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
F 고인화성물질: 8
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Methyl 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.