2,4,6-트리메틸페닐아세토니트릴

2,4,6-Trimethylphenylacetonitrile

HCID 520698CAS 34688-71-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(C)c(CC#N)c(C)c1
InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N
분자식: C11H13N
평균 분자량: 159.23 g/mol
단동위원소 질량: 159.10479942

이름 및 식별자

우선 이름: 2,4,6-Trimethylphenylacetonitrile
IUPAC: 2-(2,4,6-trimethylphenyl)acetonitrile
현지명: 2,4,6-트리메틸페닐아세토니트릴
영어명: 2,4,6-Trimethylphenylacetonitrile
분자식: C11H13N
분자량: 159.23

이름 및 동의어

34688-71-62,4,6-TrimethylphenylacetonitrileBenzeneacetonitrile, 2,4,6-trimethyl-2,4,6-TrimethylbenzeneacetonitrileEINECS 252-151-9AI3-11207DTXSID20188238RefChem:442972DTXCID50110729252-151-92-MesitylacetonitrileMesitylacetonitrile

이름 더 보기

2,4,6-트리메틸페닐아세토니트릴Mesitylacetonitrile,98%2,4,6-TRIMETHYL BENZYL CYANIDE2,4,6-Trimethylbenzylcyanide,90%2-(2,4-dimethylphenyl)propanenitrile

2-(2,4,6-trimethylphenyl)acetonitrile2,4,6-Trimethylbenzyl cyanideMFCD00013815(2,4,6-Trimethylphenyl)acetonitrile2-(2,4,6-trimethylphenyl)ethanenitrileMesitylacetonitrile #S8V25LW8YPSCHEMBL1022724

데이터베이스 식별자

CAS: 34688-71-6
PubChem CID: 520698
DTXSID: DTXSID20188238
UNII: S8V25LW8YP
EC Number: 252-151-9
Nikkaji: J250.951B

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 176

물리화학적 성질

녹는점: 76 · 76-80 °C(lit.)
끓는 점: 120 °C · 120 °C (1 mmHg)
밀도: 1.0293 · 1.0293 (rough estimate)
굴절률: 1.5466 · 1.5466 (estimate)
인화점: 120 °C/1mm · 120°C/1mm
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지
BRN: 1942677 · 1942677
InChI: 1S/C11H13N/c1-8-6-9(2)11(4-5-12)10(3)7-8/h6-7H,4H2,1-3H3
InChIKey: SDKQOGSGNPGPRN-UHFFFAOYSA-N
SMILES: Cc1cc(C)c(CC#N)c(C)c1
NIST: 2 · 2,4,6-Trimethylbenzyl cyanide(34688-71-6)

화학적 성질

white to off-white crystals or crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269095
risk_code: 20/21/22
hazard_code: Xn
safety_code: 22-26-36
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2,4,6-Trimethylphenylacetonitrile (Mesitylacetonitrile) may be used in the preparation of 2,4,6-trimethyl-,9-phenethylamine hydrochloride. It may also be employed in the synthesis of the following compounds:ethyl mesitylacetateα-mesitylacetoacetonitrilemesitylacetoneβ-hydroxy-a-mesitylacrylonitrileα-mesitylpropionic acidα-mesityl-8-phenylpropionitrile

일반 설명2,4,6-Trimethylphenylacetonitrile is formed as an intermediate during the synthesis of mesitylacetic acid.