1-Iodo-3,5-dimethylbenzene (HCID 140924)

이름 및 식별자

우선 이름: 1-Iodo-3,5-dimethylbenzene
IUPAC: 1-iodo-3,5-dimethylbenzene
영어명: 1-Iodo-3,5-dimethylbenzene
분자식: C8H9I
분자량: 232.06

이름 및 동의어

1-Iodo-3,5-dimethylbenzeneRefChem:56249222445-41-65-Iodo-m-xylene1,3-dimethyl-5-iodobenzene3,5-DimethyliodobenzeneBenzene, 1-iodo-3,5-dimethyl-MFCD000606591-iodo-3,5-dimethyl-benzene1-Iodo-3,5-dimethylbenzene #STR09819AKOS005145655

이름 더 보기

5-Iodo-m-xylene,99%1-Iodo-3,5-dimethyL3,5-Dinethyliodobenzene3,5-dimethylphenyl iodide5-Iodo-M-xylene, 99% 25ML3,5-diMethyl-1-iodobenzene

CS-W014173I0548EN300-349358AMY6055-Iodo-meta-xyleneFT-0620516A816213SCHEMBL79108

데이터베이스 식별자

CAS: 22445-41-6
PubChem CID: 140924
DTXSID: DTXSID90176985
EC Number: 629-121-2
Nikkaji: J903.458G

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 80

실험 및 물리화학적 성질

Kovats Retention Index1231.2

물리화학적 성질

녹는점: -2.9 °C · -2.9°C (estimate)
끓는 점: 92 · 92-94 °C3 mm Hg(lit.)
밀도: 1.608 g/mL · 1.608 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.594(lit.)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 난용성 (0.014 g/L) (25°C), Calc.
물리적 상태: 액체
Specific Gravity: 1.608 · 1.608
색상: 맑은 연한 노란색
BRN: 2039353 · 2039353
InChI: 1S/C8H9I/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3
InChIKey: ZLMKEENUYIUKKC-UHFFFAOYSA-N
SMILES: Cc1cc(C)cc(I)c1
NIST: 1 · Benzene, 1-iodo-3,5-dimethyl-(22445-41-6)

화학적 성질

clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2 (98%)；STOT SE 3 (96%)

안전 데이터

wgk: 3
HS 번호: 29039990
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36-37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도1-Iodo-3,5-dimethylbenzene (5-iodo-m-xylene) is suitable for use in the synthesis of N-(3,5-xylyl)-N-ethyl aniline, an aryl amine, It is also used in the following studies; α-Arylation of ketones, Copper-catalyzed N-arylation of imidazoles, Cyanation of 5-iodo-m-xylene to form 3,5-dimethylbenzonitrile, synthesis of 1,3-Dimethyl-5-phenoxybenzene by nano-CuFe2O4 catalyzed C-O cross-coupling with phenol, CuBr-catalyzed amination of 1-iodo-3,5-dimethylbenzene to form N-Allyl-3,5-dimethylbenzenamine, copper-catalyzed C-S bond-formation between 5-iodo-m-xylene and thiophenol. It is also employed as a starting material in the synthesis of biphenyl-3,3,5,5-tetracarboxylic acid, radical bromination of 5-iodo-m-xylene by N-bromosuccinimide to form 1,3-bis(bromomethyl)-5-iodobenzene.

일반 설명1-Iodo-3,5-dimethylbenzene (5-Iodo-m-xylene) is an aryl halide. It can be obtained from 5-bromo-m-xylene, via copper-catalyzed halogen exchange reaction, in the presence of NaI or KI in n-BuOH or DMF (solvents). It undergoes reaction with phenol in the presence of CuFe2O4 nano powder as a recyclable catalyst to afford 1,3-dimethyl-5-phenoxybenzene.