(3,4-Dichlorophenyl)acetonitrile (HCID 76690)

이름 및 식별자

우선 이름: (3,4-Dichlorophenyl)acetonitrile
IUPAC: 2-(3,4-dichlorophenyl)acetonitrile
영어명: 3,4-Dichlorophenylacetonitrile
분자식: C8H5Cl2N
분자량: 186.04

이름 및 동의어

3218-49-3(3,4-Dichlorophenyl)acetonitrileBenzeneacetonitrile, 3,4-dichloro-3,4-dichlorobenzeneacetonitrileEINECS 221-743-9AI3-12074DTXSID70185959NSC 111725RefChem:399282DTXCID60108450221-743-9InChI=1/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H

이름 더 보기

3,4-DCCN3,4-Dichlorophenylac3,4-DICHLOROPHENYLCYANIDE3,4-DichlorobenzylCyanide>3,4-dioxobenzeneacetonitrile3, 4-dichlorophenacetonitrile4,4-Dichlorophenylacetonitrile

3,4-Dichlorophenylacetonitrile2-(3,4-dichlorophenyl)acetonitrile3,4-Dichlorobenzyl cyanideMFCD000019093,4-dichlorobenzylcyanide3,4-dichloro-phenylacetonitrile3,4-dichlorophenyl acetonitrile3,4-dichlorophenyl-acetonitrile

데이터베이스 식별자

CAS: 3218-49-3
PubChem CID: 76690
DTXSID: DTXSID70185959
EC Number: 221-743-9
Nikkaji: J60.901C

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 39 · 39-42 °C (lit.)
끓는 점: 170 °C/12 · 170 °C/12 mmHg (lit.)
밀도: 1.4274 · 1.4274 (rough estimate)
굴절률: 1.569 · 1.5690 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
색상: 하얀색
BRN: 638749 · 638749
안정성: 감광성
InChI: 1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey: QWZNCAFWRZZJMA-UHFFFAOYSA-N
SMILES: Clc1ccc(CC#N)cc1Cl
NIST: 3 · 3,4-Dichlorophenylacetonitrile(3218-49-3)

화학적 성질

WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (10.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzeneacetonitrile, 3,4-dichloro-

Hazard Classes and CategoriesAcute Tox. 3 (10.4%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3,4-Dichlorophenylacetonitrile was used in the synthesis of:SR 48968, a potent, competitive and selective non-peptide antagonist of the neurokinin A (NK2) receptortachykinin NK3 receptor antagonist SR 142801, (R)-N-[ 1-[3-[ 1-benzoyl-3-(3,4-dichlororphenyl)-3-piperidinyl]propyyl]-4-phenyl-4-piperidinyl-N-methyl acetamideMDL 105,212, a non-peptide tachykinin receptor antagonist