Ethyl isocyanatoacetate (HCID 76283)

이름 및 식별자

우선 이름: Ethyl isocyanatoacetate
IUPAC: ethyl 2-isocyanatoacetate
영어명: Ethyl Isocyanatoacetate
분자식: C5H7NO3
분자량: 129.11

이름 및 동의어

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

이름 더 보기

ETHYL 2-ISOCYANATOACETATEEthyl isocyanotoacetateSM-Ⅱ-1Ethyl isocyanacetateEthyl isocynato acetateethylglycolateisocyanate

NSC 56429AI3-52377DTXSID3062738glycine, N-carbonyl-, ethyl esterACETIC ACID,ISOCYANATO,ETHYL ESTERRefChem:138963DTXCID8038011220-967-4

데이터베이스 식별자

CAS: 2949-22-6
PubChem CID: 76283
DTXSID: DTXSID3062738
EC Number: 220-967-4
Nikkaji: J208.648D

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 55.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 137

물리화학적 성질

끓는 점: 67 · 67-68 °C/11 mmHg (lit.)
밀도: 1.151 g/mL · 1.151 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.422(lit.)
인화점: 163 °F · 163 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 액체
Specific Gravity: 1.151 · 1.151
색상: 무색의
수용성: 물과 반응합니다.
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
EPA: Acetic acid, isocyanato-, ethyl ester (2949-22-6)

화학적 성질

Clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: AI4450000
ridadr: 2206
HS 번호: 29291000
risk_code: 36/37/38-42
hazard_code: Xn,Xi
safety_code: 23-26-36
포장분류: III
위험 등급: 6.1
F 고인화성물질: 21
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-isocyanato-, ethyl ester: ACTIVE

응용 분야 · 1건

용도Ethyl 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