2-Amino-5-chlorobenzonitrile (HCID 80019)

개요

structure in first source

이름 및 식별자

우선 이름: 2-Amino-5-chlorobenzonitrile
IUPAC: 2-amino-5-chlorobenzonitrile
영어명: 2-Amino-5-chlorobenzonitrile
분자식: C7H5ClN2
분자량: 152.58

이름 및 동의어

2-Amino-5-chlorobenzonitrile5922-60-1Benzonitrile, 2-amino-5-chloro-GY0X0082QBDTXSID4022234RefChem:464565DTXCID102234227-651-55-ChloroanthranilonitrileAnthranilonitrile, 5-chloro-2-Amino-5-chloro-benzonitrileMFCD00017106

이름 더 보기

ACBNTIMTEC-BB SBB0040505-Chloro-2-aminobenzonitrile2-amino-5-chloro-benzonitrilAMINO(2-) 5-CHLORO-BENZONITRILE1-CYANO-2-AMINO-5-CHLOROBENZENE

4-Chloro-2-cyanoaniline2-Cyano-4-chloroanilineEINECS 227-651-52-amino-5-chlorobenzenecarbonitrile6-Amino-3-chlorobenzonitrile2-Amino-5-chlorobenzonitrile, 98%GEO-00097STK802208

데이터베이스 식별자

CAS: 5922-60-1
PubChem CID: 80019
DTXSID: DTXSID4022234
UNII: GY0X0082QB
EC Number: 227-651-5
Nikkaji: J223.886A

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 96 · 96-99 °C (lit.)
끓는 점: 132 · 132-135 °C/0.5 mmHg (lit.)
밀도: 1.2763 · 1.2763 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
산도 계수 (pKa): 1.18 · 1.18±0.10(Predicted)
물리적 상태: 니들 크리스탈
색상: 흰색~밝은 베이지
InChI: 1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
InChIKey: QYRDWARBHMCOAG-UHFFFAOYSA-N
SMILES: Nc1ccc(Cl)cc1C#N
EPA: 2 · Benzonitrile, 2-amino-5-chloro- (5922-60-1)

화학적 성질

white to light beige crystalline needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (14%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (14%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 3276
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzonitrile, 2-amino-5-chloro-: ACTIVE

응용 분야

용도2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.

일반 설명The vibrational spectra of 2-amino-5-chlorobenzonitrile was studied using density functinal theory.

제조 방법 · 1건

Synthesis of 2-amino-5-chlorobenzonitrile is reported in the literature by two methods. The first method involves synthesis from 2-aminobenzonitrile, N-chlorosuccinimide an d acetonitrile. The second method involves synthesis from 5-chloroisatin-β-oxime and bis(2-ethylhexyl)phthalate. Both the methods are not feasible commercially as far as the cost and availability of raw materials are concerned.