메틸2-브로모메틸-3-니트로벤조에이트

Methyl 2-(bromomethyl)-3-nitrobenzoate

HCID 1487795CAS 98475-07-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc([N+](=O)[O-])c1CBr
InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N
분자식: C9H8BrNO4
평균 분자량: 274.07 g/mol
단동위원소 질량: 272.96366984

이름 및 식별자

우선 이름: Methyl 2-(bromomethyl)-3-nitrobenzoate
IUPAC: methyl 2-(bromomethyl)-3-nitrobenzoate
현지명: 메틸2-브로모메틸-3-니트로벤조에이트
영어명: Methyl 2-bromomethyl-3-nitrobenzoate
분자식: C9H8BrNO4
분자량: 274.07

이름 및 동의어

98475-07-1Methyl 2-(bromomethyl)-3-nitrobenzoateBENZOIC ACID, 2-(BROMOMETHYL)-3-NITRO-, METHYL ESTERDTXSID90363373RefChem:813644DTXCID30314420619-354-8Methyl 2-bromomethyl-3-nitrobenzoate2-(Bromomethyl)-3-nitrobenzoic acid methyl esterMFCD04114315methyl 2-bromomethyl-3-nitro-benzoateMETHYL 2-(BROMOMETHYL)-3-NITROBENZENECARBOXYLATE

이름 더 보기

메틸2-브로모메틸-3-니트로벤조에이트-3-nitrobenzoateMethyl 2-bromomethylLenalidomide Impurity 332-Bromomethyl-3-Nitrobenzoate2-Bromomethyl-3-nitro-benzoic acidMethyl 2- bromomethyl-3-nitrobezoateMETHYL-2-BROMOMETHYL-3-NITROBENZONATEMethyl (2-brommethyl-3-nitro)benzoate

2-Bromomethyl-3-nitro benzoic acid methyl esterLenalidomide Impurity 462-bromomethyl-3-nitro-benzoic acid methyl esterAC-5512methyl 3-nitro-2-(bromomethyl)benzoateSY0786422-BROMOMETHYL-3-NITROBENZOIC ACID METHYL ESTERBenzoic acid, 2-(bromomethyl)-3-nitro-, methyl ester (9CI, ACI); Methyl 2-(bromomethyl)-3-nitrobenzoate

데이터베이스 식별자

CAS: 98475-07-1
PubChem CID: 1487795
DTXSID: DTXSID90363373
EC Number: 619-354-8

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: 72 · 72-74°
끓는 점: 370.9 · 370.9±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
용해도: 메탄올에 용해됨
물리적 상태: 고체
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
InChIKey: FCGIVHSBEKGQMZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC([N+]([O-])=O)=C1CBr

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P203, P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesMet. Corr. 1 (25%)

안전 데이터

ridadr: UN 3261 8/PG III
HS 번호: 2916310090
포장분류: III
위험 등급: 8

화학 및 산업

응용 분야 · 2건

개요Methyl 2-bromomethyl-3-nitrobenzoate is a white or light yellow solid under normal temperature and pressure. It is insoluble in water but soluble in alcoholic organic solvents. It is an organic ester derivative that can be used as an organic synthesis intermediate and a raw material for pharmaceutical chemical synthesis. It is a crucial synthesis intermediate for the drug molecule lenalidomide. Lenalidomide is an antineoplastic drug. The ester group and benzyl bromide unit in the Methyl 2-bromomethyl-3-nitrobenzoate structure are easily convertible functional groups. Its structure contains a strong electron-attracting nitro group and an easily leaving bromine atom. The nitro group is a strong electron-withdrawing group that can increase the reactivity of molecules through conjugation effects and electron attraction. Due to these properties, it has wide applications in organic synthesis transformations.

용도Methyl 2-bromomethyl-3-nitrobenzoate is an organic ester derivative that can be used as an organic synthesis intermediate and a raw material for pharmaceutical chemical synthesis. It is a crucial synthesis intermediate for the drug molecule lenalidomide.