3-히드록시-4-요오드벤조산

3-Hydroxy-4-iodobenzoic acid

HCID 736854CAS 58123-77-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(I)c(O)c1
InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N
분자식: C7H5IO3
평균 분자량: 264.02 g/mol
단동위원소 질량: 263.92834202

이름 및 식별자

우선 이름: 3-Hydroxy-4-iodobenzoic acid
IUPAC: 3-hydroxy-4-iodobenzoic acid
현지명: 3-히드록시-4-요오드벤조산
영어명: 3-Hydroxy-4-iodobenzoic acid
분자식: C7H5IO3
분자량: 264.02

이름 및 동의어

3-Hydroxy-4-iodobenzoic acid58123-77-6DTXSID60353120RefChem:94156DTXCID70304183625-327-1MFCD020683863-Hydroxy-4-iodo-benzoic acid3-Hydroxy-4-iodobenzoicacidC7H5IO3Benzoic acid, 3-hydroxy-4-iodo-SCHEMBL351139

이름 더 보기

3-히드록시-4-요오드벤조산3-하이드록시-4-요오도벤조산RARECHEM AL BE 09643-Hydroxy-4-Iodobenzoic4-IODO-3-HYDROXY BENZOIC ACID3-Hydroxy-4-iodobenzoic Acid >3-Hydroxy-4-iodobenzoic acid 97%Acetylchloride,2-[6-(trifluoromethyl)phenoxy]-

3-Hydroxy-4-iodobenzoic acid, 97%AKOS007930832CS-W008049AB10648H1496Z1269202149Lifitegrast Impurity N4AM20040772

데이터베이스 식별자

CAS: 58123-77-6
PubChem CID: 736854
DTXSID: DTXSID60353120
EC Number: 625-327-1
Nikkaji: J1.695.247H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 225 · 225-229 °C
끓는 점: 319.8 · 319.8±32.0 °C(Predicted)
밀도: 2.155 · 2.155±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.9 · 3.90±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C7H5IO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: UABBBWVTEWIIMN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(I)C(O)=C1

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29225090
risk_code: 25-37/38-41-36/37/38
hazard_code: T,Xi
safety_code: 26-36/39-45-37/39
포장분류: Ⅲ
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도3-Hydroxy-4-iodobenzoic acid reacts with 1,2-dibromoethane in the presence of potassium carbonate in DMF under nitrogen to give 2-bromoethyl 3-(2-bromoethoxy)-4-iodobenzoate, which is then reduced with DIBAL-H to 3-(2-bromoethoxy)-4-iodobenzyl alcohol [6].