4-Bromo-2-methoxyaniline

HCID 459257CAS 59557-91-4

기본 정보

표준 SMILES: COc1cc(Br)ccc1N
InChIKey: WRFYIYOXJWKONR-UHFFFAOYSA-N
분자식: C7H8BrNO
평균 분자량: 202.05 g/mol
단동위원소 질량: 200.97892598

이름 및 식별자

우선 이름: 4-Bromo-2-methoxyaniline
IUPAC: 4-bromo-2-methoxyaniline
영어명: 4-BROMO-2-METHOXY-PHENYLAMINE
분자식: C7H8BrNO
분자량: 202.05

이름 및 동의어

4-bromo-2-methoxyaniline59557-91-44-bromo-2-methoxybenzenamineDTXSID50332621RefChem:519743DTXCID40283714641-300-74-Bromo-2-methoxy-phenylamine2-Amino-5-bromoanisole4-Bromo-o-anisidine2-methoxy-4-bromoaniline4-bromo-2-methoxy-aniline

이름 더 보기

Meta Bromo Anisidine4-bromo-2-mehtoxyanilineo-Anisidine,4-bromo- (6CI)4-Bromo-2-methoxyaniline >4-Bromo-2-methoxyaniline 99%4-bromo-2-methoxyAniline,98%

MFCD012042664-bromo-2-methoxyphenylamineEN300-121196Benzenamine, 4-bromo-2-methoxy-4-bromo-2-methoxy anilineSCHEMBL1551134-bromo-2-(methyloxy)anilineorb2940176

데이터베이스 식별자

CAS: 59557-91-4
PubChem CID: 459257
DTXSID: DTXSID50332621
ChEMBL: CHEMBL4991363
EC Number: 641-300-7
Nikkaji: J1.108.476A

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 35.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 110

물리화학적 성질

녹는점: 59 °C · 59 °C
끓는 점: 250.4 · 250.4±20.0 °C(Predicted)
밀도: 1.531 · 1.531±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됩니다.
산도 계수 (pKa): 3.83 · 3.83±0.10(Predicted)
물리적 상태: 고체
색상: White to Orange to Green
InChI: InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
InChIKey: WRFYIYOXJWKONR-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(Br)C=C1OC

화학적 성질

Black particles

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

안전 데이터

wgk: 3
ridadr: UN2811/6.1/IIIPG
HS 번호: 2922290090
risk_code: 22-43-52
hazard_code: Xn
safety_code: 36/37
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Bromo-2-methoxyaniline is used as a reagent in the synthesis of 3,5-diamino-1,2,4-triazole ureas as potent anaplastic lymphoma kinase (ALK) inhibitors. It is also used as a reagent in the synthesis of chroman-3-amides as potent Rho kinase inhibitors. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.