에틸4-이소시아나토부티레이트97

Ethyl 4-isocyanatobutyrate

HCID 3445674CAS 106508-62-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)CCCN=C=O
InChIKey: GVDRIEURYWMQNO-UHFFFAOYSA-N
분자식: C7H11NO3
평균 분자량: 157.17 g/mol
단동위원소 질량: 157.07389321

이름 및 식별자

우선 이름: Ethyl 4-isocyanatobutyrate
IUPAC: ethyl 4-isocyanatobutanoate
현지명: 에틸4-이소시아나토부티레이트97
영어명: ETHYL 4-ISOCYANATOBUTYRATE 97
분자식: C7H11NO3
분자량: 157.17

이름 및 동의어

106508-62-7Ethyl 4-isocyanatobutyrateDTXSID60392534RefChem:344021DTXCID70343395625-405-5Ethyl 4-isocyanatobutanoateMFCD01863579ETHYL 4-ISOCYANATOBUTYRATE 97Ethyl4-isocyanatobutanoateethyl-4-isocyanatobutyrateSCHEMBL49063

이름 더 보기

에틸4-이소시아나토부티레이트97ETHYL 4-ISOCYANATOBUTYRATE 97Butanoic acid, 4-isocyanato-, ethyl ester

Ethyl 4-isocyanatobutyrate 97%Ethyl 4-isocyanatobutyrate, 97%GVDRIEURYWMQNO-UHFFFAOYSA-Nisocyanatobutanoic acid ethyl ester4-isocyanato-butyric acid ethyl ester2-PYRIMIDINEMETHANOL,6-HYDROXYAKOS009157160AS-92383

데이터베이스 식별자

CAS: 106508-62-7
PubChem CID: 3445674
DTXSID: DTXSID60392534
EC Number: 625-405-5

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: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 161

물리화학적 성질

끓는 점: 214 °C · 214 °C (lit.)
밀도: 1.065 g/mL · 1.065 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.434(lit.)
인화점: 220 °F · 220 °F
저장 조건: 2 · 2-8°C
InChI: 1S/C7H11NO3/c1-2-11-7(10)4-3-5-8-6-9/h2-5H2,1H3
InChIKey: GVDRIEURYWMQNO-UHFFFAOYSA-N
SMILES: CCOC(=O)CCCN=C=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Ethyl 4-isocyanatobutyrate may be used in the synthesis of 1-(3-ethoxycarbonylpropylcarbamoyl)-5-fluorouracil.

일반 설명Ethyl 4-isocyanatobutyrate can be synthesized by reacting ethyl 4-aminobutyrate hydrochloride with phosgene. Its enthalpy of vaporization at boiling point has been evaluated.