메틸2-아미노-4-브로모벤조에이트

Methyl 2-Amino-4-bromobenzoate

HCID 17871390

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 135484-83-2
표준 SMILES: COC(=O)c1ccc(Br)cc1N
InChIKey: MMSODGJNFCCKAZ-UHFFFAOYSA-N
분자식: C8H8BrNO2
평균 분자량: 230.06 g/mol
단동위원소 질량: 228.9738406

이름 및 식별자

우선 이름: Methyl 2-Amino-4-bromobenzoate
IUPAC: methyl 2-amino-4-bromobenzoate
현지명: 메틸2-아미노-4-브로모벤조에이트
영어명: Methyl 2-amino-4-bromobenzoate
분자식: C8H8BrNO2
분자량: 230.06

이름 및 동의어

Methyl 2-amino-4-bromobenzoate135484-83-2DTXSID90591412RefChem:157287DTXCID40542176695-962-7methyl 4-bromo-2-aminobenzoateMethyl 4-bromoanthranilate2-AMINO-4-BROMOBENZOIC ACID METHYL ESTERMFCD07783014methyl-2-amino-4-bromobenzoatemethyl 2-amino-4-bromo-benzoate

이름 더 보기

메틸2-아미노-4-브로모벤조에이트Ethyl 2-aMino-4-broMobenzoateMethyl 2-amino-4-bromobenzoat8031 4-BROMO-2-AMINO BENZOIC ACID METHYL ESTER5-Bromo-2-(methoxycarbonyl)aniline, Methyl 4-bromoanthranilate

2-Amino-4-bromo-benzoic acid methyl ester4-Bromo-2-aminobenzoic acid methyl esterBENZOIC ACID, 2-AMINO-4-BROMO-, METHYL ESTER4-BROMO-2-AMINO BENZOIC ACID METHYL ESTERmethyl2-amino-4-bromobenzoateSCHEMBL148598SBB053695AKOS005258874

데이터베이스 식별자

CAS: 135484-83-2
PubChem CID: 17871390
DTXSID: DTXSID90591412
EC Number: 695-962-7
Nikkaji: J3.103.865K

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 52.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 174

물리화학적 성질

녹는점: 77 · 77-79°C
끓는 점: 319.3 · 319.3±22.0 °C(Predicted)
밀도: 1.578 · 1.578±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 1.33 · 1.33±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: 1S/C8H8BrNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChIKey: MMSODGJNFCCKAZ-UHFFFAOYSA-N
SMILES: COC(C1=CC=C(C=C1N)Br)=O

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

HS 번호: 2921420090
hazard_code: Xi
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도Methyl 2-amino-4-bromobenzoate is a chemical intermediate in organic synthesis, producing agrochemicals and dyes. It acts as a building block for synthesising various compounds due to its reactivity and ability to undergo substitution reactions. At the molecular level, Methyl 2-amino-4-bromobenzoate participates in nucleophilic aromatic substitution reactions, where the amino group and the bromine atom play a role in the substitution process. Methyl 2-Amino-4-Bromobenzoate′s mechanism of action involves its participation in forming new chemical bonds, creating more complex molecules with specific structural and functional properties. Methyl 2-amino-4-bromobenzoate is a versatile chemical for constructing diverse chemical structures, contributing to the exploration of new compounds with potential applications in various fields.