2-브로모메틸-4-니트로-벤조산메틸에스테르

Methyl 2-(bromomethyl)-4-nitrobenzoate

HCID 15088701

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 133446-99-8
표준 SMILES: COC(=O)c1ccc([N+](=O)[O-])cc1CBr
InChIKey: PGNKFDOPHHNVNF-UHFFFAOYSA-N
분자식: C9H8BrNO4
평균 분자량: 274.07 g/mol
단동위원소 질량: 272.96366984

이름 및 식별자

우선 이름: Methyl 2-(bromomethyl)-4-nitrobenzoate
IUPAC: methyl 2-(bromomethyl)-4-nitrobenzoate
현지명: 2-브로모메틸-4-니트로-벤조산메틸에스테르
영어명: 2-Bromomethyl-4-nitro-benzoic acid methyl ester
분자식: C9H8BrNO4
분자량: 274.07

이름 및 동의어

Methyl 2-(bromomethyl)-4-nitrobenzoate133446-99-8DTXSID30568027RefChem:353905DTXCID905188012-BROMOMETHYL-4-NITRO-BENZOIC ACID METHYL ESTERMFCD11505948Methyl2-(bromomethyl)-4-nitrobenzoateBenzoic acid, 2-(bromomethyl)-4-nitro-, methyl estermethyl 2-bromomethyl-4-nitrobenzoateSCHEMBL33884methyl 2-(bromomethyl)-4-nitro-benzoate

이름 더 보기

2-브로모메틸-4-니트로-벤조산메틸에스테르Lenalidomide Impurity 16Methyl 2-(bromomethyl)-4-nitrobenzoate 99%

Lenalidomide Impurity 105PGNKFDOPHHNVNF-UHFFFAOYSA-NIFA44699AKOS016004573SB32872AS-53240SY260593DB-062979

데이터베이스 식별자

CAS: 133446-99-8
PubChem CID: 15088701
DTXSID: DTXSID30568027
EC Number: 880-156-1

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

끓는 점: 398.4 · 398.4±37.0 °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: 회백색
InChI: 1S/C9H8BrNO4/c1-15-9(12)8-3-2-7(11(13)14)4-6(8)5-10/h2-4H,5H2,1H3
InChIKey: PGNKFDOPHHNVNF-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1CBr)[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 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: WGK 3
HS 번호: 2916310090
risk_code: 22-43
hazard_code: Xn
safety_code: 36/37
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Methyl 2-(Bromomethyl)-4-nitrobenzoate is used in the synthetic preparation of cyclic hydroxamic acid derivatives as histone deacetylase inhibitors with antitumor activity.