메틸2-브로모메틸-5-니트로벤조에이트

Methyl 2-(bromomethyl)-5-nitrobenzoate

HCID 14552709

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 90725-68-1
표준 SMILES: COC(=O)c1cc([N+](=O)[O-])ccc1CBr
InChIKey: OAEABYNRBPCSQB-UHFFFAOYSA-N
분자식: C9H8BrNO4
평균 분자량: 274.07 g/mol
단동위원소 질량: 272.96367

이름 및 식별자

우선 이름: Methyl 2-(bromomethyl)-5-nitrobenzoate
IUPAC: methyl 2-(bromomethyl)-5-nitrobenzoate
현지명: 메틸2-브로모메틸-5-니트로벤조에이트
영어명: Methyl 2-bromomethyl-5-nitrobenzoate
분자식: C9H8BrNO4
분자량: 274.07

이름 및 동의어

Methyl 2-(bromomethyl)-5-nitrobenzoate90725-68-1DTXSID60561622RefChem:813648DTXCID80512398822-866-6METHYL 2-BROMOMETHYL-5-NITROBENZOATEMethyl 2-bromomethyl-5-nitro-benzoateMFCD04114313SCHEMBL1318195Methyl 6-Bromomethyl-3-nitrobenzoateBenzoic acid, 2-(bromomethyl)-5-nitro-, methyl ester

이름 더 보기

메틸2-브로모메틸-5-니트로벤조에이트2-Bromomethyl-5-nitro-benzoic acid methyl esterLenalidomide Impurity 172-bromomethyl-5-nitrobenzoateethyl 2-(bromomethyl)-5-nitrobenzoate

AKOS016004579Methyl2-(bromomethyl)-5-nitrobenzoateAB180482-bromomethyl-5-nitrobenzoic acid methyl estermethyl 2-(bromomethyl)-5-nitro-benzoateFT-0647636Lenalidomide Impurity 106A843623

데이터베이스 식별자

CAS: 90725-68-1
PubChem CID: 14552709
DTXSID: DTXSID60561622
EC Number: 822-866-6
Nikkaji: J3.763.783A

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 253

물리화학적 성질

녹는점: 76 · 76-77 °C
끓는 점: 397.3 · 397.3±32.0 °C(Predicted)
밀도: 1.624 · 1.624±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
색상: 오프 화이트
InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)8-4-7(11(13)14)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey: OAEABYNRBPCSQB-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC([N+]([O-])=O)=CC=C1CBr

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

HS 번호: 2916310090

화학 및 산업

응용 분야

용도Methyl 2-(Bromomethyl)-5-nitrobenzoate is used in the synthetic preparation of novel and reversible inhibitors for severe acute respiratory syndrome-coronavirus papain-like protease.