2-Chloro-4-iodoaniline

HCID 282930CAS 42016-93-3

기본 정보

표준 SMILES: Nc1ccc(I)cc1Cl
InChIKey: MYDAOWXYGPEPJT-UHFFFAOYSA-N
분자식: C6H5ClIN
평균 분자량: 253.47 g/mol
단동위원소 질량: 252.91552484

이름 및 식별자

우선 이름: 2-Chloro-4-iodoaniline
IUPAC: 2-chloro-4-iodoaniline
영어명: 2-Chloro-4-iodoaniline
분자식: C6H5ClIN
분자량: 253.47

이름 및 동의어

2-Chloro-4-iodoanilineDTXSID40962158RefChem:469017DTXCID101389971628-520-942016-93-32-chloro-4-iodo-phenylamine2-chloro-4-iodo-anilineMFCD00025298CCRIS 9438Benzenamine, 2-chloro-4-iodo-NSC137040

이름 더 보기

2-Chloro-4-iodoanili2-Chloro-4-iodoanilline2-Chloro-4-iodoaniline22-Chloro-4-iodoaniline 97%2-Chloro-4-iodoaniline >2-Chloro-4-iodoaniline,98%2-Chloro-4-iodo-benzenaMine

NSC 1370402-chloro-4-iodophenylamineSCHEMBL2199102-Chloro-4-iodoaniline, 97%STR06050STK345442AKOS000111245AC-3727

데이터베이스 식별자

CAS: 42016-93-3
PubChem CID: 282930
DTXSID: DTXSID40962158
EC Number: 628-520-9
Nikkaji: J1.801.613C

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 99.1

물리화학적 성질

녹는점: 70 · 70-73 °C (lit.)
끓는 점: 281.7 · 281.7±25.0 °C(Predicted)
밀도: 1.9011 · 1.9011 (estimate)
저장 조건: Refrigerated.
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 1.86 · 1.86±0.10(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Brown to Dark green
BRN: 2081106 · 2081106
InChI: 1S/C6H5ClIN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
InChIKey: MYDAOWXYGPEPJT-UHFFFAOYSA-N
SMILES: Nc1ccc(I)cc1Cl

화학적 성질

grey to light orange crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, 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.

Not Classified

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29214200
risk_code: 25-37/38-41-51/53-36/37/38-20/21/22
hazard_code: T,N,Xi,Xn
safety_code: 26-36/37-45-60-61-36/37/39
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2Eye 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

용도2-Chloro-4-iodoaniline is a chemical compound that has been synthesized for use as a reagent. It has been used to produce the drug cobimetinib, which is used in the treatment of cancer. 2-Chloro-4-iodoaniline can be prepared by reaction of magnesium with 2-chloroacetaldehyde and nitric acid. This reagent is also useful for preparing Grignard reagents. 2-Chloro-4-iodoaniline can be used to deaminate ketones, nitrates, and chlorides in high yield. 2,4,6-trichlorophenylalanine is an organic compound that contains all three functional groups: a chloride group, a ketone group, and an amino group. The chlorinated carbon atom of the chloride group makes it a good nucleophile and electrophile.