CAS 18698-96-9 2-Iodophenylacetic acid (HCID 2780090)

이름 및 식별자

우선 이름: 2-Iodophenylacetic acid
IUPAC: 2-(2-iodophenyl)acetic acid
영어명: 2-Iodophenylacetic acid
분자식: C8H7IO2
분자량: 262.04

이름 및 동의어

2-Iodophenylacetic acid18698-96-9DTXSID60381620RefChem:262274DTXCID90332645629-244-12-(2-iodophenyl)acetic acidbenzeneacetic acid, 2-iodo-2-iodophenyl acetic acid(2-iodophenyl)acetic acidMFCD00046546Maybridge1_005605

이름 더 보기

RARECHEM AL BO 13022-(2-iodophenyl)aceticaci2-IodophenylaceticAcid>2-Iodo-benzeneacetic acid2-Iodophenylacetic acid 97%2-IODOPHENYLACETIC ACID, 97+%

2-Iodophenylacetic acid, 97%STR04067SY0355082-Iodobenzeneacetic acido-IODOPHENYLACETIC ACID2-Iodobenzeneacetic Acid; o-Iodophenylacetic Acid2-(2-Iodophenyl)aceticAcidCDS1_000853

데이터베이스 식별자

CAS: 18698-96-9
PubChem CID: 2780090
DTXSID: DTXSID60381620
EC Number: 629-244-1
Nikkaji: J27.549B

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 147

실험 및 물리화학적 성질

LogP2.33

물리화학적 성질

녹는점: 116 · 116-119 °C (lit.)
끓는 점: 344.5 · 344.5±17.0 °C(Predicted)
밀도: 1.885 · 1.885±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 1 · pK1:4.038 (25°C)
색상: 크림색
BRN: 2086800 · 2086800
InChI: InChI=1S/C8H7IO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: IUHXGZHKSYYDIL-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC=C1I

화학적 성질

Cream powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37
위험 등급: IRRITANT, LIGHT SENSITIVE
위험 참고 사항: Irritant/Light Sensitive
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Iodophenylacetic acid is a synthetic intermediate that is widely used in the chemical, pharmaceutical and cosmetic industries. 2-Iodophenylacetic acid is also used as a reagent to synthesize Cepharanone B, a natural and potentially antineoplastic aristolactam that is found in Piper longum (a medicinal plant native to India).

일반 설명2-Iodophenylacetic acid is a substituted acetic acid that can be prepared from 2-iodobenzyl cyanide. It undergoes palladium-catalyzed reaction with allenes to form 1,3-butadienes. 2-Iodophenylacetic acid also undergoes photolysis in carbon tetrachloride to form the corresponding chloro compound.

제조 방법 · 1건

synthesis of 2-Iodophenylacetic acid: The anthranilic acid solution was acidified with sulfuric acid to pH = 1 followed by a diazotization reaction. The diazonium was added dropwise to the potassium iodide-sulfuric acid solution (3.5 g KI, 1.0 mL concentrated H2SO4, 5 mL water) preheated to 60-70 °C, stirred for 30 min, placed overnight, and filtered to obtain the product. Recrystallization with 50% ethanol aqueous solution gave 3.83 g of 2-iodophenylacetic acid, the yield was 73% (calculated as o-nitrophenylacetic acid), and the melting point was 113-115 °C (117 °C reported in the literature).