2-(4-메톡시벤질록시카르보닐록시이미노)-2-페닐아세토니트릴

2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile

HCID 3916227

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 59577-32-1
표준 SMILES: COc1ccc(COC(=O)ON=C(C#N)c2ccccc2)cc1
InChIKey: IPRBOQUKBZNCAG-UHFFFAOYSA-N
분자식: C17H14N2O4
평균 분자량: 310.3 g/mol
단동위원소 질량: 310.09535693

이름 및 식별자

우선 이름: 2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
IUPAC: [[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonate
현지명: 2-(4-메톡시벤질록시카르보닐록시이미노)-2-페닐아세토니트릴
영어명: 2-(4-METHOXYBENZYLOXYCARBONYLOXYIMINO)-2-PHENYLACETONITRILE
분자식: C17H14N2O4
분자량: 310.3

이름 및 동의어

2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile59577-32-1DTXSID70397939RefChem:252468DTXCID60348798623-505-3[[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonateSCHEMBL6754662(Z)-[CYANO(PHENYL)METHYLIDENE]AMINO (4-METHOXYPHENYL)METHYL CARBONATEIPRBOQUKBZNCAG-UHFFFAOYSA-NDB-0534172-(4-methoxybenzyl)oxycarbonyloxyimino-2-phenylacetonitrile

이름 더 보기

2-(4-메톡시벤질록시카르보닐록시이미노)-2-페닐아세토니트릴MOZ-ON(Z)-N-((4-METHOXYBENZYLOXY)CARBONYLOXY) BENZIMIDOYL CYANIDE2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenyl-acetonitrilBenzeneacetonitrile, α-[[[[(4-methoxyphenyl)methoxy]carbonyl]oxy]imino]- (9CI)

[({[(4-Methoxyphenyl)methoxy]carbonyl}oxy)imino](phenyl)acetonitrile

데이터베이스 식별자

CAS: 59577-32-1
PubChem CID: 3916227
DTXSID: DTXSID70397939
EC Number: 623-505-3

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 80.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 7
무거운 원자 수: 23
형식 전하: 0
복잡도: 454

물리화학적 성질

녹는점: 110 · 110-115 °C (lit.)
끓는 점: 445.125 · 445.125±47.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.164 · 1.164±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
저장 조건: 2 · 2-8°C
물리적 상태: solid
BRN: 3006152 · 3006152
InChI: 1S/C17H14N2O4/c1-21-15-9-7-13(8-10-15)12-22-17(20)23-19-16(11-18)14-5-3-2-4-6-14/h2-10H,12H2,1H3/b19-16-
InChIKey: IPRBOQUKBZNCAG-MNDPQUGUSA-N
SMILES: COc1ccc(COC(=O)O\N=C(\C#N)c2ccccc2)cc1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 10-21
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is suitable for use in the synthesis of biotinylated ampicillin sulfone, a bifunctional mechanism-based inhibitor for the selection of active site serine β-lactamases.

일반 설명2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is an organic building block.