3-Iodobenzyl alcohol

HCID 42300CAS 57455-06-8

기본 정보

표준 SMILES: OCc1cccc(I)c1
InChIKey: QGCCNWSXJHGUNL-UHFFFAOYSA-N
분자식: C7H7IO
평균 분자량: 234.03 g/mol
단동위원소 질량: 233.95416284

이름 및 식별자

우선 이름: 3-Iodobenzyl alcohol
IUPAC: (3-iodophenyl)methanol
영어명: 3-IODOBENZYL ALCOHOL
분자식: C7H7IO
분자량: 234.03

이름 및 동의어

3-IODOBENZYL ALCOHOL(3-Iodophenyl)methanol57455-06-8Benzyl alcohol, m-iodo-3-IODO-BENZYL ALCOHOLEINECS 260-744-9BRN 3234821UNII-ASC64V76VRDTXSID002060654-06-00-02606 (Beilstein Handbook Reference)RefChem:94456DTXCID00128556

이름 더 보기

3-Iodobenzenemethanolm-iodo-benzylalcohoRARECHEM AL BD 07093-IODOBENZYL ALCOHOCompound T21214(SC)3-iodo-benzenemethano3-IodobenzylAlcohol>

260-744-9InChI=1/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5HQGCCNWSXJHGUNL-UHFFFAOYSA-Nm-Iodobenzyl alcohol3-IodobenzylalcoholBenzenemethanol, 3-iodo-MFCD000046353-Hydroxymethyl-1-iodobenzene

데이터베이스 식별자

CAS: 57455-06-8
PubChem CID: 42300
DTXSID: DTXSID00206065
UNII: ASC64V76VR
EC Number: 260-744-9
Nikkaji: J69.040F

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 85

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

끓는 점: 252 °C711 · 252 °C711 mm Hg(lit.)
밀도: 1.842 g/mL · 1.842 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.636(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C, protect from light
산도 계수 (pKa): 14.09 · 14.09±0.10(Predicted)
물리적 상태: 액체
Specific Gravity: 1.84 · 1.84
색상: 투명한 연한 노란색에서 주황색-빨간색까지
BRN: 3234821 · 3234821
InChI: 1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey: QGCCNWSXJHGUNL-UHFFFAOYSA-N
SMILES: OCc1cccc(I)c1

화학적 성질

clear pale yellow to orange-red liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: DO8318000
HS 번호: 29062990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도3-Iodobenzyl alcohol was used in the preparation of:6-(3-iodo-benzyloxy)-9H-purin-2-ylamine3-(1-methylethenyl)benzenemethanol3-ethenylbenzenemethanoldendritic iron(II) porphyrins

일반 설명3-Iodobenzyl alcohol undergoes cross-coupling reaction with zinc reagent to yield 3R-tert-butoxycarbonylamino-4-(3-hydroxymethylphenyl)butanoic acid benzyl ester.