Methyl isocyanoacetate (HCID 547815)

이름 및 식별자

우선 이름: Methyl isocyanoacetate
IUPAC: methyl 2-isocyanoacetate
영어명: Methyl isocyanoacetate
분자식: C4H5NO2
분자량: 99.09

이름 및 동의어

Methyl isocyanoacetate39687-95-1Acetic acid, isocyano-, methyl esterRefChem:157906254-593-8CRXFROMHHBMNAB-UHFFFAOYSA-NEINECS 254-593-8InChI=1/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2HMethyl 2-isocyanoacetateIsocyanoacetic acid methyl esterMFCD00000006methylisocyanoacetate

이름 더 보기

Methyl isocyanoformateROXA-015Methyl Isocyanoacetate >Methyl Isocyanoacetate,>97%Methyl isocyanoacetate , tech.2-Oxo-2-methoxyethyl isocyanide(2-Oxo-2-methoxyethyl) isocyanide

Isocyano-acetic acid methyl estermethyl-isocyanoacetatemethyl isocyano-acetatemethyl alpha-isocyanoacetateSCHEMBL160120SCHEMBL11419732GEO-03019AKOS015950609

데이터베이스 식별자

CAS: 39687-95-1
PubChem CID: 547815
EC Number: 254-593-8
Nikkaji: J236.418B

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 30.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 110

물리화학적 성질

끓는 점: 75 · 75-76 °C10 mm Hg(lit.)
밀도: 1.09 g/mL · 1.09 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.417(lit.)
인화점: 193 °F · 193 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
색상: 투명한 노란색에서 갈색까지
수용성: 유기용매와 섞일 수 있음. 물과 약간 섞임.
BRN: 3537963 · 3537963
InChI: 1S/C4H5NO2/c1-5-3-4(6)7-2/h3H2,2H3
InChIKey: CRXFROMHHBMNAB-UHFFFAOYSA-N
SMILES: COC(=O)C[N+]#[C-]

화학적 성질

CLEAR YELLOW TO BROWN LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H331 (13%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (87%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)；Acute Tox. 4 (95.7%)；Skin Corr. 1B (100%)；Acute Tox. 3 (13%)；Acute Tox. 4 (87%)

안전 데이터

wgk: 3
ridadr: UN 2922 8/PG 2
HS 번호: 29291090
risk_code: 20/21/22-34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
F 고인화성물질: 8-9-32-13-19
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야 · 2건

용도Methyl isocyanoacetate is used in the copper-catalyzed, diastereoselective synthesis of oxazolines. It is involved in the direct aldol reaction with carbonyl compounds to prepare corresponding oxazoline by using catechol-copper network catalyst. Further, it is also involved in four-component Ugi condensation reaction. It undergoes asymmetric aldol reaction with fluorinated benzaldehyde using gold(I) as a catalyst.

일반 설명Methyl isocyanoacetate undergoes direct aldol reaction with carbonyl compounds in the presence of solid-phase catechol-copper network catalyst to yield corresponding oxazolines. It also participates in four-component Ugi condensation reaction.