2,4,6-트리아이오도페놀

2,4,6-Triiodophenol

HCID 11862CAS 609-23-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Oc1c(I)cc(I)cc1I
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
분자식: C6H3I3O
평균 분자량: 471.8 g/mol
단동위원소 질량: 471.73180872

이름 및 식별자

우선 이름: 2,4,6-Triiodophenol
IUPAC: 2,4,6-triiodophenol
현지명: 2,4,6-트리아이오도페놀
영어명: 2,4,6-Triiodophenol
분자식: C6H3I3O
분자량: 471.8

이름 및 동의어

2,4,6-TRIIODOPHENOL609-23-4Phenol, 2,4,6-triiodo-DTXSID8022080NSC-25949RB2R81A7UDTXCID602080Bobel 24Bobel-242,4,6-TIPRefChem:442929210-186-7

이름 더 보기

2,4,6-트라이아이오도페놀2,4,6-트리아이오도페놀bobel242,4,6-Triiodopheno2,4,6-Triiodophenol 97%2,4,6-Triiodophenol >2,4,6-Triiodophenol, 98+%609-23-4--2,4,6-Triiodophenol2,4,6-Triiodophenol, 10 mM in DMSO

TRIIODOPHENOL2,4,6-Trijodfenol2,4,6-Trijodfenol [Czech]MFCD00002179CHEMBL81721SCHEMBL3381372,4,6-Triiodo-phenol(TIP)NSC2594

데이터베이스 식별자

CAS: 609-23-4
PubChem CID: 11862
DTXSID: DTXSID8022080
ChEMBL: CHEMBL81721
UNII: 9RB2R81A7U
EC Number: 210-186-7
Nikkaji: J50.179D

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 108

실험 및 물리화학적 성질

LogP4.5

Collision Cross Section139.5 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8022080]

물리화학적 성질

녹는점: 157 · 157-159 °C (lit.)
끓는 점: 316.3 · 316.3±42.0 °C(Predicted)
밀도: 2.8493 · 2.8493 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 250 mg/mL · DMSO : 250 mg/mL (529.89 mM; Need ultrasonic)
물리적 상태: Solid
산도 계수 (pKa): 6.47 · 6.47±0.23(Predicted)
색상: 흰색에서 밝은 회색까지
수용성: 물에 불용성.
BRN: 2046861 · 2046861
InChI: 1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey: VAPDZNUFNKUROY-UHFFFAOYSA-N
SMILES: Oc1c(I)cc(I)cc1I
NIST: 2 · 2,4,6-Triiodophenol(609-23-4)
EPA: 2 · Phenol, 2,4,6-triiodo- (609-23-4)

화학적 성질

off-white to light brown or grey powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Warning

H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 48 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. 4 (14.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: SN2800000
HS 번호: 29081900
risk_code: 20/21/22-36/37/38-20/21
hazard_code: Xn,Xi
safety_code: 26-36-37/39
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPhenol, 2,4,6-triiodo-: ACTIVE

응용 분야

용도2,4,6-Triiodophenol is used as an iodinated disinfection by product formed during chlorination of sewage effluents. It is also used as a potent thyroid disrupting chemical and to investigate deiodinase.

일반 설명2,4,6-Triiodophenol is iodinated disinfection byproduct formed during chlorination of sewage effluents. It is a potent thyroid hormone disrupting chemical.