2-Chloro-5-nitrobenzonitrile (HCID 85504)

이름 및 식별자

우선 이름: 2-Chloro-5-nitrobenzonitrile
IUPAC: 2-chloro-5-nitrobenzonitrile
영어명: 2-Chloro-5-nitrobenzonitrile
분자식: C7H3ClN2O2
분자량: 182.56

이름 및 동의어

2-Chloro-5-nitrobenzonitrileBenzonitrile, 2-chloro-5-nitro-5-Nitro-2-chlorobenzonitrile2-Chlor-5-nitrobenzonitril [German]2-Chlor-5-nitrobenzonitrilEINECS 240-643-66-Chloro-3-nitrobenzonitrileNSC 289732-Chloro-5-nitrobenzenenitrileDTXSID70937137RefChem:86309DTXCID101365715

이름 더 보기

2-chlor-5-nitrobenzonitrile4-Chloro-3-cyanonitrobenzene2-chloro-5-nitro-benzonitril4-Chloro-3-cyano-1-nitrobenzene1-CHLORO-2-CYANO-4-NITROBENZENE

240-643-6ZGILLTVEEBNDOB-UHFFFAOYSA-N16588-02-611588-02-6MFCD000072922-Chloro-5-nitro-benzonitrile2-chloro-5-nitrobenzonitrilCHEMBL52706

데이터베이스 식별자

CAS: 16588-02-6
PubChem CID: 85504
DTXSID: DTXSID70937137
ChEMBL: CHEMBL52706
EC Number: 240-643-6
Nikkaji: J30.861G

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 229

물리화학적 성질

녹는점: 105 · 105-107 °C (lit.)
끓는 점: 122 °C · 122 °C / 0.6mmHg
밀도: 1.6133 · 1.6133 (rough estimate)
굴절률: 1.5557 · 1.5557 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Orange to Green
BRN: 1818642 · 1818642
InChI: InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey: ZGILLTVEEBNDOB-UHFFFAOYSA-N
SMILES: C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl

화학적 성질 · 1건

LIGHT YELLOW CRYSTALLINE POWDER. 2-Chloro-5-nitrobenzonitrile [16588-02-6], 1-chloro-2-cyano-4-nitrobenzene, Mr 182.57, mp 108 – 109℃, forms yellow needle-shaped crystals. The chlorine atom ortho to the nitrile group is prone to a range of nucleophilic substitution reactions, of which that with ammonia has achieved industrial importance. The nitrile is produced by nitration of 2-chlorobenzonitrile (see above) at 0 ℃.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (87%)

안전 데이터

wgk: 3
rtecs: DI3040000
ridadr: 3276
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.

일반 설명2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.