기본 정보
- 표준 SMILES
CCOC(=O)C(C)C#N- InChIKey
MIHRVXYXORIINI-UHFFFAOYSA-N- 분자식
- C6H9NO2
- 평균 분자량
- 127.14 g/mol
- 단동위원소 질량
- 127.06332853
개요
Ethyl 2-cyanopropionate is an ethyl ester and an alpha-substituted cyanoacetate ester.
이름 및 식별자
- 우선 이름
- Ethyl 2-cyanopropionate
- IUPAC
- ethyl 2-cyanopropanoate
- 영어명
- Ethyl 2-cyanopropanoate
- 분자식
- C6H9NO2
- 분자량
- 127.14
이름 및 동의어
Ethyl 2-cyanopropanoate1572-99-2Ethyl 2-cyanopropionate2-Cyanopropionic acid ethyl esterPropanoic acid, 2-cyano-, ethyl ester2-cyanopropanoic acid ethyl esterEINECS 216-393-9AI3-05609CHEBI:51925NSC 68508RefChem:138597216-393-9
이름 더 보기
Ethyl 2-Cyanopropionate >2-Cyanopropionic acid ethylCyanopropionicacidethylester2-CYANOPROPIONIC ACID ETHYL ESTER 95+%
MIHRVXYXORIINI-UHFFFAOYSA-NMFCD00013812ethyl-2-cyanopropionateethyl 2-cyano-2-methylacetateEthyl2-cyanopropanoateethyl 2 cyanopropionateEthyl 2-methylcyanoacetateethyl alpha-cyanopropionate
데이터베이스 식별자
- CAS
1572-99-2- PubChem CID
- 98018
- DTXSID
DTXSID401313963- ChEBI
CHEBI:51925- EC Number
- 216-393-9
- Nikkaji
- J80.238G
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 50.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 144
물리화학적 성질
- 끓는 점
- 193 °C · 193 °C
- 밀도
- 1 · 1,01 g/cm3
- 굴절률
- 1.413 · 1.4130-1.4150
- 인화점
- 96 °C · 96°C
- 저장 조건
- Inert atmosphere,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색~연황색
- InChI
- InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
- InChIKey
- MIHRVXYXORIINI-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(C#N)C
화학적 성질
Colorless to light yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationEthyl 2-cyanopropionate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- ridadr
- 3276
- HS 번호
- 29159000
- risk_code
- 20/21/22-36/37/38
- safety_code
- 23-36/37/39
- 포장분류
- Ⅲ
- 위험 등급
- 6.1
화학 및 산업
응용 분야
용도Ethyl 2-Cyanopropanoate is a building block used in many organic reactions such as the preparation of highly substituted benzenes.
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