메틸4-브로모-2-하이드록시벤조네이트

Methyl 4-bromo-2-hydroxybenzoate

HCID 13983552CAS 22717-56-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccc(Br)cc1O
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95786

이름 및 식별자

우선 이름: Methyl 4-bromo-2-hydroxybenzoate
IUPAC: methyl 4-bromo-2-hydroxybenzoate
현지명: 메틸4-브로모-2-하이드록시벤조네이트
영어명: Methyl 4-bromo-2-hydroxybenzoate
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

methyl 4-bromo-2-hydroxybenzoate22717-56-24-BROMO-2-HYDROXYBENZOIC ACID METHYL ESTERDTXSID80553807RefChem:816248DTXCID20504590607-144-9methyl 4-bromo-2-hydroxybenzenecarboxylatemethyl 4-bromosalicylateMFCD07780736Methyl4-bromo-2-hydroxybenzoateBenzoic acid, 4-bromo-2-hydroxy-, methyl ester

이름 더 보기

메틸4-브로모-2-하이드록시벤조네이트

SCHEMBL1378325JEMVEVUWSJXZMX-UHFFFAOYSA-Nmethyl 4-bromo-2-hydroxy-benzoateCL8561SBB097689AKOS005072188CS-W004803DA-0608

데이터베이스 식별자

CAS: 22717-56-2
PubChem CID: 13983552
DTXSID: DTXSID80553807
EC Number: 607-144-9

물성

구조 계산 물성

XLogP: 3
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 41 · 41-42°
끓는 점: 284.7 · 284.7±20.0 °C(Predicted)
밀도: 1.627 · 1.627±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 8.79 · 8.79±0.10(Predicted)
물리적 상태: solid
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C=C1O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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.；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 CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (66.7%)

안전 데이터

wgk: WGK 3
HS 번호: 2916310090
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects