1-브로모-3,4,5-트리메톡시벤젠

5-Bromo-1,2,3-trimethoxybenzene

HCID 75885CAS 2675-79-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(Br)cc(OC)c1OC
InChIKey: XAOOZMATJDXDQJ-UHFFFAOYSA-N
분자식: C9H11BrO3
평균 분자량: 247.09 g/mol
단동위원소 질량: 245.98916

이름 및 식별자

우선 이름: 5-Bromo-1,2,3-trimethoxybenzene
IUPAC: 5-bromo-1,2,3-trimethoxybenzene
현지명: 1-브로모-3,4,5-트리메톡시벤젠
영어명: 1-Bromo-3,4,5-trimethoxybenzene
분자식: C9H11BrO3
분자량: 247.09

이름 및 동의어

1-Bromo-3,4,5-trimethoxybenzene2675-79-85-Bromo-1,2,3-trimethoxybenzeneEINECS 220-223-9DTXSID90181256RefChem:532664DTXCID00103747220-223-93,4,5-TrimethoxybromobenzeneBenzene, 5-bromo-1,2,3-trimethoxy-MFCD000171695-bromo-1,2,3-trimethoxy-benzene

이름 더 보기

1-브로모-3,4,5-트리메톡시벤젠BROMOTRIMETHOXYBENZENE3,4,5-Trimethoxybromoben3,4,5-rimethoxyboromobenzene3,4,5-Trimethoxyphenyl bromide3,4,5-triemethoxyphenylbromide5-Bromopyrogallol trimethyl ether

5JG6HF8BMB3,4,5-TrimethoxybrombenzeneSCHEMBL4297563,4,5-trimethoxyphenylbromide3,4,5-trimethoxy-bromobenzeneSCHEMBL289424831,2,3-trimethoxy-5-bromobenzene3,4,5-Trimethoxy-1-bromobenzene

데이터베이스 식별자

CAS: 2675-79-8
PubChem CID: 75885
DTXSID: DTXSID90181256
UNII: 5JG6HF8BMB
EC Number: 220-223-9
Nikkaji: J192.188F

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 27.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: 78 · 78-82 °C(lit.)
끓는 점: 273 °C/747mmHg · 273°C/747mmHg(lit.)
밀도: 1.5463 · 1.5463 (rough estimate)
굴절률: 1.473 · 1.4730 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
수용성: 물에 불용성.
InChI: InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
InChIKey: XAOOZMATJDXDQJ-UHFFFAOYSA-N
SMILES: C1(OC)=CC(Br)=CC(OC)=C1OC

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, 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. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (13.3%)；Skin Sens. 1 (86.7%)；Eye Irrit. 2 (13.3%)；STOT SE 3 (11.1%)

안전 데이터

wgk: 3
HS 번호: 2909309090
risk_code: 43
hazard_code: Xi
safety_code: 22-36/37
위험 참고 사항: Irritant
Hazard Classifications: Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Bromo-1,2,3-trimethoxybenzene is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.