1-Azido-4-methylbenzene

HCID 137430CAS 2101-86-2

기본 정보

표준 SMILES: Cc1ccc(N=[N+]=[N-])cc1
InChIKey: YVXDRCDGBCOJHX-UHFFFAOYSA-N
분자식: C7H7N3
평균 분자량: 133.15 g/mol
단동위원소 질량: 133.06399722

이름 및 식별자

우선 이름: 1-Azido-4-methylbenzene
IUPAC: 1-azido-4-methylbenzene
영어명: NISTC2101862
분자량: 0

이름 및 동의어

1-Azido-4-methylbenzenep-Tolyl azideBenzene, 1-azido-4-methyl-Toluene, p-azido-p-Azidotoluene4-Methylphenyl azideDTXSID90175216RefChem:227710DTXCID9097707664-281-7YVXDRCDGBCOJHX-UHFFFAOYSA-N2101-86-2

이름 더 보기

NISTC2101862p-Methylphenyl azide4-Methyl-1-azidobenzene1-Methyl-4-azidobenzene4-Azidotoluene solution4-Azidotoluene solution ~0.5 M in tert-butyl methyl ether, >=95.0% (HPLC)

4-Azidotoluene1-azido-4-methyl-benzene4-Azido-toluol4-Tolyl azide4-methyl-phenylazideCHEMBL3236176SCHEMBL13455418SCHEMBL16242477

데이터베이스 식별자

CAS: 2101-86-2
PubChem CID: 137430
DTXSID: DTXSID90175216
ChEMBL: CHEMBL3236176
EC Number: 664-281-7
Nikkaji: J80.387A

물성

구조 계산 물성

XLogP: 3
극성 표면적: 14.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 141

물리화학적 성질

녹는점: -29 °C · -29°C
끓는 점: 235.67 °C · 235.67°C (rough estimate)
밀도: 1.0527 · 1.0527
굴절률: 1.5341 · 1.5341 (estimate)
인화점: -33 ℃ · -33℃
저장 조건: -20 °C · -20°C
물리적 상태: liquid
BRN: 1841411 · 1841411
InChI: 1S/C7H7N3/c1-6-2-4-7(5-3-6)9-10-8/h2-5H,1H3
InChIKey: YVXDRCDGBCOJHX-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1)N=[N+]=[N-]

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Sol. 1 (100%)

안전 데이터

wgk: 3
ridadr: UN 2398 3 / PGII
risk_code: 11-38
hazard_code: F,Xi
safety_code: 16
Hazard Classifications: Flam. Liq. 2Skin Irrit. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도4-Azidotoluene solution may be used for the functionalization at the axial position of boron subphthalocyanines with a terminal acetylene functionality via copper(I)-catalyzed azide-alkyne cycloaddition in the presence of Hunig′s base.

일반 설명4-Azidotoluene is an aromatic azide generally used in copper(I)-catalyzed azide-alkyne cycloaddition reactions.