2,4,6- 트리메틸 벤조일 클로라이드

2,4,6-Trimethylbenzoyl chloride

HCID 97038CAS 938-18-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C)c(C(=O)Cl)c(C)c1
InChIKey: UKRQMDIFLKHCRO-UHFFFAOYSA-N
분자식: C10H11ClO
평균 분자량: 182.64 g/mol
단동위원소 질량: 182.04984265

이름 및 식별자

우선 이름: 2,4,6-Trimethylbenzoyl chloride
IUPAC: 2,4,6-trimethylbenzoyl chloride
현지명: 2,4,6- 트리메틸 벤조일 클로라이드
영어명: 2,4,6-Trimethylbenzoyl chloride
분자식: C10H11ClO
분자량: 182.65

이름 및 동의어

2,4,6-Trimethylbenzoyl chloride938-18-1Mesitoyl chlorideBenzoyl chloride, 2,4,6-trimethyl-9GTX8DB3BPNSC-97606DTXSID20239653RefChem:82146DTXCID70162144213-339-62,4,6-trimethylbenzoylchlorideMFCD00013650

이름 더 보기

2,4,6-트리메틸벤조일클로라이드2,4,6-TrimethylbenzoylMesitylcarbonylchlorideTMBCchloride Benzoyl4 mino-1-Boc-piperidinechloride MesitylcarbonylTriMethylbenzoyl chloridchlorideMesitylene-2-carbonyl

2,4,6-Trimethylbenzoyl cloride2,4,6-trimethyl-benzoyl chlorideEINECS 213-339-6NSC 97606UNII-9GTX8DB3BPEC 213-339-62-Mesitylenecarbonyl ChlorideSCHEMBL246394

데이터베이스 식별자

CAS: 938-18-1
PubChem CID: 97038
DTXSID: DTXSID20239653
UNII: 9GTX8DB3BP
EC Number: 213-339-6
Nikkaji: J298.532B

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

끓는 점: 143 · 143-146 °C (60 mmHg)
밀도: 1.095 g/mL · 1.095 g/mL at 25 °C
증기압: 1.52 Pa · 1.52Pa at 25℃
굴절률: 1.528 · 1.528-1.53
인화점: 143 · 143-146°C/60mm
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 맑은 연한 노란색
수용성: 물과 천천히 반응합니다.
BRN: 776108 · 776108
InChI: InChI=1S/C10H11ClO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3
InChIKey: UKRQMDIFLKHCRO-UHFFFAOYSA-N
SMILES: C(Cl)(=O)C1=C(C)C=C(C)C=C1C
LogP: 2.42 · 2.42-3.65 at 25℃
NIST: 2 · 2,4,6-Trimethylbenzoyl chloride(938-18-1)

화학적 성질

clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H312 (11.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 178 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5344

Hazard Classes and CategoriesSkin Corr. 1B (100%)

안전 데이터

wgk: 3
ridadr: 1760
HS 번호: 29163990
risk_code: 34
hazard_code: C
safety_code: 45-36/37/39-26
포장분류: II
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

개요2,4,6-Trimethylbenzoyl chloride is an important organic reagent that can be used for the electrochemical reduction reaction to prepare 2,4,6-trimethylbenzaldehyde and tetramer (i.e. 1,2-bis(2,4,6-trimethylphenyl)ethylene-1,2-diol bis(2,4,6-trimethylbenzoate))[1].

용도2,4,6-Trimethylbenzoyl chloride is used, in the presence of pyridine, to protect OH groups as mesitoate esters.