2-니트로벤질브로마이드

alpha-Bromo-2-nitrotoluene

HCID 77569CAS 3958-60-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=[N+]([O-])c1ccccc1CBr
InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N
분자식: C7H6BrNO2
평균 분자량: 216.03 g/mol
단동위원소 질량: 214.95819053

이름 및 식별자

우선 이름: alpha-Bromo-2-nitrotoluene
IUPAC: 1-(bromomethyl)-2-nitrobenzene
현지명: 2-니트로벤질브로마이드
영어명: 2-Nitrobenzyl bromide
분자식: C7H6BrNO2
분자량: 216.03

이름 및 동의어

2-Nitrobenzyl bromide3958-60-9o-Nitrobenzyl bromidealpha-Bromo-2-nitrotoluene1-(Bromomethyl)-2-nitro-benzeneBenzene, 1-(bromomethyl)-2-nitro-CCRIS 7966EINECS 223-558-9NSC 95415DTXSID80192699RefChem:555411DTXCID70115190

이름 더 보기

2-니트로벤질브로마이드2-NitrobenzylLIXI-0112-Benzyl bromideo-Nitrobenaylbromide2-Nitrobenzyl bromid-Bromo-2-mitrotolueneNITROBENZYL-2 BROMIDE

223-558-9InChI=1/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H1-(Bromomethyl)-2-nitrobenzene2-NitrobenzylbromideMFCD000071842-(Bromomethyl)nitrobenzeneBenzene, bromomethylnitro-1-Bromomethyl-2-nitrobenzene

데이터베이스 식별자

CAS: 3958-60-9
PubChem CID: 77569
DTXSID: DTXSID80192699
ChEMBL: CHEMBL172430
EC Number: 223-558-9
Nikkaji: J29.537J

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 44 · 44-46 °C (lit.)
끓는 점: 265.51 °C · 265.51°C (rough estimate)
밀도: 1.6841 · 1.6841 (rough estimate)
굴절률: 1.612 · 1.6120 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 결정 또는 결정성 분말
색상: 노란색에서 밝은 갈색까지
수용성: 불용성
BRN: 638991 · 638991
안정성: 흡습성
InChI: InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=CC=C1[N+]([O-])=O
NIST: 2 · 2-Nitrobenzyl bromide(3958-60-9)

화학적 성질

white to light yellow crystal powde

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationBenzene, 1-(bromomethyl)-2-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29049085
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
F 고인화성물질: 4.8-19-21
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도2-Nitrobenzyl bromide is used in the preparation of S-2-nitrobenzyl-cysteine by reaction with L-cysteine. It is also used for the introduction of the 2-nitrobenzyl protecting group in organic synthesis. It plays an important role in the production of expectorant agent. Further, it is employed for caging unprotected cysteine-containing or thiophosphorylated peptides in aqueous solution. In addition to this, it is used in the preparation of (R)- and (S)-3-amino-3,4-dihydro-1H-quinolin-2-one.